[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid

C23H25FN6O4 — CID 67513950

IUPAC[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ncc(-c3ccc4c(c3)CN(C(=O)N3CCC(CF)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C23H25FN6O4/c24-11-14-3-5-29(6-4-14)23(33)30-7-8-34-19-2-1-15(9-17(19)13-30)16-10-18-20(25-12-16)27-21(26-18)28-22(31)32/h1-2,9-10,12,14H,3-8,11,13H2,(H,31,32)(H2,25,26,27,28)
InChIKeyFMRMBVMYEFAQQC-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.71
Rot. Bonds3

About [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid

[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid (PubChem CID 67513950) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
PubChem CID67513950
Molecular FormulaC23H25FN6O4
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC Name[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ncc(-c3ccc4c(c3)CN(C(=O)N3CCC(CF)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C23H25FN6O4/c24-11-14-3-5-29(6-4-14)23(33)30-7-8-34-19-2-1-15(9-17(19)13-30)16-10-18-20(25-12-16)27-21(26-18)28-22(31)32/h1-2,9-10,12,14H,3-8,11,13H2,(H,31,32)(H2,25,26,27,28)
InChIKeyFMRMBVMYEFAQQC-UHFFFAOYSA-N
XLogP3.71
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid with MolForge

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Related Compounds

[6-[4-[4-(difluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 70815137
[6-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 67514647
methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 59586609
(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91087105
(4-methoxypiperidin-1-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67515383
benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 68774933
methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride
CID 66820422
[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67892004
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 67515465
1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidine-2-carboxylic acid
CID 123779971
methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 57344139
2-tert-butyl-7-[2-(phenylmethoxycarbonylamino)-1H-imidazo[4,5-b]pyridin-6-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86647858

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The IUPAC name of [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid (CID 67513950) is [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The canonical SMILES for [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid is O=C(O)Nc1nc2ncc(-c3ccc4c(c3)CN(C(=O)N3CCC(CF)CC3)CCO4)cc2[nH]1.
What is the InChIKey of [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The InChIKey is FMRMBVMYEFAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4/c24-11-14-3-5-29(6-4-14)23(33)30-7-8-34-19-2-1-15(9-17(19)13-30)16-10-18-20(25-12-16)27-21(26-18)28-22(31)32/h1-2,9-10,12,14H,3-8,11,13H2,(H,31,32)(H2,25,26,27,28).
What are the key properties of [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid has a molecular weight of 468.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 67513950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).