[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate

C30H30F2N6O4 — CID 70999629

IUPAC[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate
SMILESNC(=O)O[C@@H]1c2cccnc2[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C30H30F2N6O4/c31-22-6-1-4-19(25(22)32)20-9-8-17(26-21(5-2-12-34-26)27(20)42-29(33)40)16-24(39)37-14-10-18(11-15-37)38-23-7-3-13-35-28(23)36-30(38)41/h1-7,12-13,17-18,20,27H,8-11,14-16H2,(H2,33,40)(H,35,36,41)/t17-,20-,27-/m0/s1
InChIKeyLSQSSOSUFAZDKQ-RTMHETIGSA-N
MW576.60 g/mol
LogP4.45
Rot. Bonds5

About [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate

[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate (PubChem CID 70999629) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate.

Molecular Properties

Compound Name[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate
PubChem CID70999629
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC Name[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate
SMILESNC(=O)O[C@@H]1c2cccnc2[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C30H30F2N6O4/c31-22-6-1-4-19(25(22)32)20-9-8-17(26-21(5-2-12-34-26)27(20)42-29(33)40)16-24(39)37-14-10-18(11-15-37)38-23-7-3-13-35-28(23)36-30(38)41/h1-7,12-13,17-18,20,27H,8-11,14-16H2,(H2,33,40)(H,35,36,41)/t17-,20-,27-/m0/s1
InChIKeyLSQSSOSUFAZDKQ-RTMHETIGSA-N
XLogP4.45
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate?
The IUPAC name of [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate (CID 70999629) is [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate.
What is the SMILES notation for [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate?
The canonical SMILES for [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate is NC(=O)O[C@@H]1c2cccnc2[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate?
The InChIKey is LSQSSOSUFAZDKQ-RTMHETIGSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c31-22-6-1-4-19(25(22)32)20-9-8-17(26-21(5-2-12-34-26)27(20)42-29(33)40)16-24(39)37-14-10-18(11-15-37)38-23-7-3-13-35-28(23)36-30(38)41/h1-7,12-13,17-18,20,27H,8-11,14-16H2,(H2,33,40)(H,35,36,41)/t17-,20-,27-/m0/s1.
What are the key properties of [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate?
[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate has a molecular weight of 576.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,9S)-6-(2,3-difluorophenyl)-9-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl] carbamate is sourced from PubChem (CID 70999629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).