N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C24H27FN6O3 — CID 11454113

IUPACN-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C1NC[C@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C24H27FN6O3/c25-17-4-1-3-15(13-17)16-6-7-19(22(32)27-14-16)28-23(33)30-11-8-18(9-12-30)31-20-5-2-10-26-21(20)29-24(31)34/h1-5,10,13,16,18-19H,6-9,11-12,14H2,(H,27,32)(H,28,33)(H,26,29,34)/t16-,19-/m1/s1
InChIKeyFLWCBOSXEQHPKS-VQIMIIECSA-N
MW466.52 g/mol
LogP2.27
Rot. Bonds3

About N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 11454113) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID11454113
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC NameN-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C1NC[C@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C24H27FN6O3/c25-17-4-1-3-15(13-17)16-6-7-19(22(32)27-14-16)28-23(33)30-11-8-18(9-12-30)31-20-5-2-10-26-21(20)29-24(31)34/h1-5,10,13,16,18-19H,6-9,11-12,14H2,(H,27,32)(H,28,33)(H,26,29,34)/t16-,19-/m1/s1
InChIKeyFLWCBOSXEQHPKS-VQIMIIECSA-N
XLogP2.27
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 11454113) is N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C1NC[C@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is FLWCBOSXEQHPKS-VQIMIIECSA-N. The full InChI is InChI=1S/C24H27FN6O3/c25-17-4-1-3-15(13-17)16-6-7-19(22(32)27-14-16)28-23(33)30-11-8-18(9-12-30)31-20-5-2-10-26-21(20)29-24(31)34/h1-5,10,13,16,18-19H,6-9,11-12,14H2,(H,27,32)(H,28,33)(H,26,29,34)/t16-,19-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).