3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

C23H25ClN4O2 — CID 18328034

IUPAC3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCc1ccc2c(c1)OC=C(Cl)N(CCCCN1CCC=C(c3ncccn3)C1)C2=O
InChIInChI=1S/C23H25ClN4O2/c1-17-7-8-19-20(14-17)30-16-21(24)28(23(19)29)13-3-2-11-27-12-4-6-18(15-27)22-25-9-5-10-26-22/h5-10,14,16H,2-4,11-13,15H2,1H3
InChIKeyPZMOXSXAWJWJDV-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.23
Rot. Bonds6

About 3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328034) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328034
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCc1ccc2c(c1)OC=C(Cl)N(CCCCN1CCC=C(c3ncccn3)C1)C2=O
InChIInChI=1S/C23H25ClN4O2/c1-17-7-8-19-20(14-17)30-16-21(24)28(23(19)29)13-3-2-11-27-12-4-6-18(15-27)22-25-9-5-10-26-22/h5-10,14,16H,2-4,11-13,15H2,1H3
InChIKeyPZMOXSXAWJWJDV-UHFFFAOYSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-8-methyl-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-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328034) is 3-chloro-8-methyl-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-8-methyl-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-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is Cc1ccc2c(c1)OC=C(Cl)N(CCCCN1CCC=C(c3ncccn3)C1)C2=O.
What is the InChIKey of 3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is PZMOXSXAWJWJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-17-7-8-19-20(14-17)30-16-21(24)28(23(19)29)13-3-2-11-27-12-4-6-18(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-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 424.93 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).