4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C14H13Cl2N3O — CID 4263937

IUPAC4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(-c3ccc(Cl)c(Cl)c3)[nH]1)CCCCN2
InChIInChI=1S/C14H13Cl2N3O/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-17-13(9)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20)
InChIKeyILUAFGACNQEIOH-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.49
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 4263937) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID4263937
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(-c3ccc(Cl)c(Cl)c3)[nH]1)CCCCN2
InChIInChI=1S/C14H13Cl2N3O/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-17-13(9)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20)
InChIKeyILUAFGACNQEIOH-UHFFFAOYSA-N
XLogP3.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 4263937) is 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is O=c1nc2c(c(-c3ccc(Cl)c(Cl)c3)[nH]1)CCCCN2.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is ILUAFGACNQEIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-17-13(9)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20).
What are the key properties of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 310.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 4263937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).