4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide

C29H28ClFN4O3 — CID 158088421

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)cn1)C1CCC(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)CC1
InChIInChI=1S/C29H28ClFN4O3/c30-21-8-10-24-20(13-21)14-26(36)25(15-23-3-1-2-12-32-23)35(29(24)38)17-18-4-6-19(7-5-18)28(37)34-27-11-9-22(31)16-33-27/h1-3,8-13,16,18-19,25H,4-7,14-15,17H2,(H,33,34,37)/t18?,19?,25-/m1/s1
InChIKeyFNUHTYMUCGWKJX-ZPHNUYGRSA-N
MW535.02 g/mol
LogP4.89
Rot. Bonds6

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 158088421) has the molecular formula C29H28ClFN4O3 and a molecular weight of 535.02 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide
PubChem CID158088421
Molecular FormulaC29H28ClFN4O3
Molecular Weight535.02 g/mol
Exact Mass534.18
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)cn1)C1CCC(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)CC1
InChIInChI=1S/C29H28ClFN4O3/c30-21-8-10-24-20(13-21)14-26(36)25(15-23-3-1-2-12-32-23)35(29(24)38)17-18-4-6-19(7-5-18)28(37)34-27-11-9-22(31)16-33-27/h1-3,8-13,16,18-19,25H,4-7,14-15,17H2,(H,33,34,37)/t18?,19?,25-/m1/s1
InChIKeyFNUHTYMUCGWKJX-ZPHNUYGRSA-N
XLogP4.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide (CID 158088421) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(F)cn1)C1CCC(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)CC1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is FNUHTYMUCGWKJX-ZPHNUYGRSA-N. The full InChI is InChI=1S/C29H28ClFN4O3/c30-21-8-10-24-20(13-21)14-26(36)25(15-23-3-1-2-12-32-23)35(29(24)38)17-18-4-6-19(7-5-18)28(37)34-27-11-9-22(31)16-33-27/h1-3,8-13,16,18-19,25H,4-7,14-15,17H2,(H,33,34,37)/t18?,19?,25-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 535.02 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 158088421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).