tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane

C80H100ClF4N17O15 — CID 157267734

About tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane

tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane (PubChem CID 157267734) has the molecular formula C80H100ClF4N17O15 and a molecular weight of 1652.24 g/mol. Its IUPAC name is tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane.

Molecular Properties

• Compound Name: tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane
• PubChem CID: 157267734
• Molecular Formula: C80H100ClF4N17O15
• Molecular Weight: 1652.24 g/mol
• Exact Mass: 1650.73
• IUPAC Name: tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane
• SMILES: C.CC(C)(C)OC(=O)NCCCCl.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OCCCNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.O=C1NCCCOc2ccc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.[2H]CF
• InChI: InChI=1S/C28H35FN6O6.C22H22FN5O3.C20H20FN5O4.C8H16ClNO2.CH3F.CH4/c1-5-38-26(36)19-14-32-35-16-22-24(33-23(19)35)34(20-8-6-9-21(20)40-22)15-17-12-18(29)13-31-25(17)39-11-7-10-30-27(37)41-28(2,3)4;23-14-5-6-17-13(9-14)11-27-16-3-1-4-18(16)31-19-12-28-20(26-21(19)27)15(10-25-28)22(29)24-7-2-8-30-17;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-8(2,3)12-7(11)10-6-4-5-9;1-2;/h12-14,16,20-21H,5-11,15H2,1-4H3,(H,30,37);5-6,9-10,12,16,18H,1-4,7-8,11H2,(H,24,29);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);4-6H2,1-3H3,(H,10,11);1H3;1H4/t20-,21+;16-,18+;14-,15+;;;/m111.../s1/i;;;;1D
• InChIKey: AYEMETKOQSCCFW-BVQVVILVSA-N
• XLogP: 12.17
• TPSA: 350.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.24
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane?

The IUPAC name of tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane (CID 157267734) is tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane.

What is the SMILES notation for tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane?

The canonical SMILES for tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane is C.CC(C)(C)OC(=O)NCCCCl.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OCCCNC(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1O3.O=C1NCCCOc2ccc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.[2H]CF.

What is the InChIKey of tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane?

The InChIKey is AYEMETKOQSCCFW-BVQVVILVSA-N. The full InChI is InChI=1S/C28H35FN6O6.C22H22FN5O3.C20H20FN5O4.C8H16ClNO2.CH3F.CH4/c1-5-38-26(36)19-14-32-35-16-22-24(33-23(19)35)34(20-8-6-9-21(20)40-22)15-17-12-18(29)13-31-25(17)39-11-7-10-30-27(37)41-28(2,3)4;23-14-5-6-17-13(9-14)11-27-16-3-1-4-18(16)31-19-12-28-20(26-21(19)27)15(10-25-28)22(29)24-7-2-8-30-17;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-8(2,3)12-7(11)10-6-4-5-9;1-2;/h12-14,16,20-21H,5-11,15H2,1-4H3,(H,30,37);5-6,9-10,12,16,18H,1-4,7-8,11H2,(H,24,29);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);4-6H2,1-3H3,(H,10,11);1H3;1H4/t20-,21+;16-,18+;14-,15+;;;/m111.../s1/i;;;;1D;.

What are the key properties of tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane?

tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane has a molecular weight of 1652.24 g/mol, XLogP of 12.17, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane is sourced from PubChem (CID 157267734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).