N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide

C23H20ClN3O3 — CID 10669894

IUPACN-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide
SMILESO=C(CCc1ccncc1)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H20ClN3O3/c24-18-6-7-21-19(13-18)27(15-17-3-1-2-4-20(17)30-21)23(29)14-26-22(28)8-5-16-9-11-25-12-10-16/h1-4,6-7,9-13H,5,8,14-15H2,(H,26,28)
InChIKeyJREYCZWMTBZGHK-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.12
Rot. Bonds5

About N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide

N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide (PubChem CID 10669894) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound NameN-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide
PubChem CID10669894
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC NameN-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide
SMILESO=C(CCc1ccncc1)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H20ClN3O3/c24-18-6-7-21-19(13-18)27(15-17-3-1-2-4-20(17)30-21)23(29)14-26-22(28)8-5-16-9-11-25-12-10-16/h1-4,6-7,9-13H,5,8,14-15H2,(H,26,28)
InChIKeyJREYCZWMTBZGHK-UHFFFAOYSA-N
XLogP4.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide?
The IUPAC name of N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide (CID 10669894) is N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide.
What is the SMILES notation for N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide?
The canonical SMILES for N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide is O=C(CCc1ccncc1)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide?
The InChIKey is JREYCZWMTBZGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c24-18-6-7-21-19(13-18)27(15-17-3-1-2-4-20(17)30-21)23(29)14-26-22(28)8-5-16-9-11-25-12-10-16/h1-4,6-7,9-13H,5,8,14-15H2,(H,26,28).
What are the key properties of N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide?
N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide has a molecular weight of 421.88 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 10669894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).