tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate

C25H27FN6O5 — CID 155641277

IUPACtert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
SMILES[H]/N=C(\CC)NC(=O)c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C25H27FN6O5/c1-5-19(27)29-22(33)14-8-18-23(32-12-28-30-21(14)32)31(24(34)37-25(2,3)4)9-15-16(26)6-7-17-20(15)13(10-35-17)11-36-18/h6-8,12-13H,5,9-11H2,1-4H3,(H2,27,29,33)/t13-/m1/s1
InChIKeyREAMOZSMTLVLQU-CYBMUJFWSA-N
MW510.53 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate

tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate (PubChem CID 155641277) has the molecular formula C25H27FN6O5 and a molecular weight of 510.53 g/mol. Its IUPAC name is tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
PubChem CID155641277
Molecular FormulaC25H27FN6O5
Molecular Weight510.53 g/mol
Exact Mass510.20
IUPAC Nametert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
SMILES[H]/N=C(\CC)NC(=O)c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C25H27FN6O5/c1-5-19(27)29-22(33)14-8-18-23(32-12-28-30-21(14)32)31(24(34)37-25(2,3)4)9-15-16(26)6-7-17-20(15)13(10-35-17)11-36-18/h6-8,12-13H,5,9-11H2,1-4H3,(H2,27,29,33)/t13-/m1/s1
InChIKeyREAMOZSMTLVLQU-CYBMUJFWSA-N
XLogP3.80
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate with MolForge

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Related Compounds

tert-butyl 21-fluoro-10-[(2Z)-2-hydroxyiminopropanoyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311803
tert-butyl (15R)-21-fluoro-10-[2-(hydroxymethyl)-3-pyridinyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311878
tert-butyl (15R)-21-fluoro-10-[1-methyl-3-(methylamino)pyrazol-5-yl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641273
tert-butyl (15R)-21-fluoro-10-(3-methylpyrazin-2-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641266
tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155312189
tert-butyl (15R)-10-(3,5-difluoro-2-pyridinyl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311838
tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641290
tert-butyl (15R)-10-(1,2-dimethylimidazol-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311787
(15S)-21-fluoro-10-(5-fluoro-2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286218
(15S)-21-fluoro-10-(1-methylimidazol-2-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286157
tert-butyl (12R)-6-amino-18-fluoro-7-(2-methylpyrazol-3-yl)-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-3-carboxylate
CID 155311971
2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate
CID 155286235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
The IUPAC name of tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate (CID 155641277) is tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate.
What is the SMILES notation for tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
The canonical SMILES for tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate is [H]/N=C(\CC)NC(=O)c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@H](CO3)CO2.
What is the InChIKey of tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
The InChIKey is REAMOZSMTLVLQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H27FN6O5/c1-5-19(27)29-22(33)14-8-18-23(32-12-28-30-21(14)32)31(24(34)37-25(2,3)4)9-15-16(26)6-7-17-20(15)13(10-35-17)11-36-18/h6-8,12-13H,5,9-11H2,1-4H3,(H2,27,29,33)/t13-/m1/s1.
What are the key properties of tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate has a molecular weight of 510.53 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate is sourced from PubChem (CID 155641277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).