(1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen

C44H67F2N5O10S — CID 144609627

About (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen

(1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen (PubChem CID 144609627) has the molecular formula C44H67F2N5O10S and a molecular weight of 896.11 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen
• PubChem CID: 144609627
• Molecular Formula: C44H67F2N5O10S
• Molecular Weight: 896.11 g/mol
• Exact Mass: 895.46
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen
• SMILES: CC[C@H]1CC(=O)N2C[C@H](Oc3nc4c(c5cc(OC)ccc35)CCCO4)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@H](C)C1.CNC(=O)OC(C)(C)C(F)F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C38H50N4O8S.C6H11F2NO2.3H2/c1-5-24-17-23(2)9-6-7-10-25-21-38(25,36(45)41-51(46,47)37(3)14-15-37)40-33(44)31-20-27(22-42(31)32(43)18-24)50-35-29-13-12-26(48-4)19-30(29)28-11-8-16-49-34(28)39-35;1-6(2,4(7)8)11-5(10)9-3;;;/h7,10,12-13,19,23-25,27,31H,5-6,8-9,11,14-18,20-22H2,1-4H3,(H,40,44)(H,41,45);4H,1-3H3,(H,9,10);3*1H/b10-7-;;;;/t23-,24+,25+,27+,31-,38+;;;;/m0..../s1
• InChIKey: NCCWDFDLVSRUMV-AGRMSIOVSA-N
• XLogP: 6.71
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.11
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen (CID 144609627) is (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen.

What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen is CC[C@H]1CC(=O)N2C[C@H](Oc3nc4c(c5cc(OC)ccc35)CCCO4)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@H](C)C1.CNC(=O)OC(C)(C)C(F)F.[H][H].[H][H].[H][H].

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

The InChIKey is NCCWDFDLVSRUMV-AGRMSIOVSA-N. The full InChI is InChI=1S/C38H50N4O8S.C6H11F2NO2.3H2/c1-5-24-17-23(2)9-6-7-10-25-21-38(25,36(45)41-51(46,47)37(3)14-15-37)40-33(44)31-20-27(22-42(31)32(43)18-24)50-35-29-13-12-26(48-4)19-30(29)28-11-8-16-49-34(28)39-35;1-6(2,4(7)8)11-5(10)9-3;;;/h7,10,12-13,19,23-25,27,31H,5-6,8-9,11,14-18,20-22H2,1-4H3,(H,40,44)(H,41,45);4H,1-3H3,(H,9,10);3*1H/b10-7-;;;;/t23-,24+,25+,27+,31-,38+;;;;/m0..../s1.

What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen?

(1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen has a molecular weight of 896.11 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) N-methylcarbamate;(1S,4R,6S,7Z,11S,13R,18R)-13-ethyl-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 144609627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).