[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 70999633

IUPAC[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)OC1c2cccnc2C(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(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)
InChIKeyLSQSSOSUFAZDKQ-UHFFFAOYSA-N
MW576.60 g/mol
LogP4.45
Rot. Bonds5

About [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

[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 70999633) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is [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[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 CID70999633
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC Name[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)OC1c2cccnc2C(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(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)
InChIKeyLSQSSOSUFAZDKQ-UHFFFAOYSA-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 [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 [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 [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 70999633) is [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 [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 [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)OC1c2cccnc2C(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F.
What is the InChIKey of [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-UHFFFAOYSA-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).
What are the key properties of [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?
[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 [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 70999633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).