3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

C23H25ClN4O3 — CID 18328149

IUPAC3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCC=C(c3ncccn3)C1)C(Cl)=CO2
InChIInChI=1S/C23H25ClN4O3/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/h5-10,14,16H,2-4,11-13,15H2,1H3
InChIKeySZTAQSBKJQIJGP-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.93
Rot. Bonds7

About 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328149) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328149
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCC=C(c3ncccn3)C1)C(Cl)=CO2
InChIInChI=1S/C23H25ClN4O3/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/h5-10,14,16H,2-4,11-13,15H2,1H3
InChIKeySZTAQSBKJQIJGP-UHFFFAOYSA-N
XLogP3.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 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) is 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is COc1ccc2c(c1)C(=O)N(CCCCN1CCC=C(c3ncccn3)C1)C(Cl)=CO2.
What is the InChIKey of 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is SZTAQSBKJQIJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/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/h5-10,14,16H,2-4,11-13,15H2,1H3.
What are the key properties of 3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 440.93 g/mol, XLogP of 3.93, 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-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).