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

C28H27F2N5O3 — CID 66811224

IUPAC[6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(OC1CCC(c2ccc(F)c(F)c2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H27F2N5O3/c29-21-7-5-18(16-22(21)30)17-6-8-24(25-19(15-17)3-1-11-31-25)38-28(37)34-13-9-20(10-14-34)35-23-4-2-12-32-26(23)33-27(35)36/h1-5,7,11-12,16-17,20,24H,6,8-10,13-15H2,(H,32,33,36)
InChIKeyTWNMXHZFCVZQNP-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.03
Rot. Bonds3

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

[6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 66811224) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID66811224
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name[6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESO=C(OC1CCC(c2ccc(F)c(F)c2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H27F2N5O3/c29-21-7-5-18(16-22(21)30)17-6-8-24(25-19(15-17)3-1-11-31-25)38-28(37)34-13-9-20(10-14-34)35-23-4-2-12-32-26(23)33-27(35)36/h1-5,7,11-12,16-17,20,24H,6,8-10,13-15H2,(H,32,33,36)
InChIKeyTWNMXHZFCVZQNP-UHFFFAOYSA-N
XLogP5.03
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 66811224) is [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is O=C(OC1CCC(c2ccc(F)c(F)c2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is TWNMXHZFCVZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c29-21-7-5-18(16-22(21)30)17-6-8-24(25-19(15-17)3-1-11-31-25)38-28(37)34-13-9-20(10-14-34)35-23-4-2-12-32-26(23)33-27(35)36/h1-5,7,11-12,16-17,20,24H,6,8-10,13-15H2,(H,32,33,36).
What are the key properties of [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
[6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 519.55 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66811224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).