3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one

C23H27ClN4O3 — CID 18327972

IUPAC3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCCC(c3ncccn3)C1)C(Cl)=CO2
InChIInChI=1S/C23H27ClN4O3/c1-30-18-7-8-20-19(14-18)23(29)28(21(24)16-31-20)13-3-2-11-27-12-4-6-17(15-27)22-25-9-5-10-26-22/h5,7-10,14,16-17H,2-4,6,11-13,15H2,1H3
InChIKeyUSOUPQZPBWCPKH-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.02
Rot. Bonds7

About 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18327972) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18327972
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCCC(c3ncccn3)C1)C(Cl)=CO2
InChIInChI=1S/C23H27ClN4O3/c1-30-18-7-8-20-19(14-18)23(29)28(21(24)16-31-20)13-3-2-11-27-12-4-6-17(15-27)22-25-9-5-10-26-22/h5,7-10,14,16-17H,2-4,6,11-13,15H2,1H3
InChIKeyUSOUPQZPBWCPKH-UHFFFAOYSA-N
XLogP4.02
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328149
3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one
CID 57174263
3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328008
4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one
CID 57090689
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 20718041
8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328105
7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327976
4-[4-[5-(1H-imidazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-methoxy-3-methyl-1,4-benzoxazepin-5-one
CID 57164109
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551931
3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327929
2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
CID 11327592
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18327972) is 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one is COc1ccc2c(c1)C(=O)N(CCCCN1CCCC(c3ncccn3)C1)C(Cl)=CO2.
What is the InChIKey of 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is USOUPQZPBWCPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-30-18-7-8-20-19(14-18)23(29)28(21(24)16-31-20)13-3-2-11-27-12-4-6-17(15-27)22-25-9-5-10-26-22/h5,7-10,14,16-17H,2-4,6,11-13,15H2,1H3.
What are the key properties of 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 442.95 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).