N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide

C21H22ClF2N3O — CID 90779402

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide
SMILESCC1=CC(C(=O)NCCc2ccc(Cl)cc2)=C2N=C(C)C=C(C(F)F)N2CC1
InChIInChI=1S/C21H22ClF2N3O/c1-13-8-10-27-18(19(23)24)12-14(2)26-20(27)17(11-13)21(28)25-9-7-15-3-5-16(22)6-4-15/h3-6,11-12,19H,7-10H2,1-2H3,(H,25,28)
InChIKeyKIXJYLZLULRDCB-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.49
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide (PubChem CID 90779402) has the molecular formula C21H22ClF2N3O and a molecular weight of 405.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide
PubChem CID90779402
Molecular FormulaC21H22ClF2N3O
Molecular Weight405.88 g/mol
Exact Mass405.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide
SMILESCC1=CC(C(=O)NCCc2ccc(Cl)cc2)=C2N=C(C)C=C(C(F)F)N2CC1
InChIInChI=1S/C21H22ClF2N3O/c1-13-8-10-27-18(19(23)24)12-14(2)26-20(27)17(11-13)21(28)25-9-7-15-3-5-16(22)6-4-15/h3-6,11-12,19H,7-10H2,1-2H3,(H,25,28)
InChIKeyKIXJYLZLULRDCB-UHFFFAOYSA-N
XLogP4.49
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide (CID 90779402) is N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide is CC1=CC(C(=O)NCCc2ccc(Cl)cc2)=C2N=C(C)C=C(C(F)F)N2CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?
The InChIKey is KIXJYLZLULRDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O/c1-13-8-10-27-18(19(23)24)12-14(2)26-20(27)17(11-13)21(28)25-9-7-15-3-5-16(22)6-4-15/h3-6,11-12,19H,7-10H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide has a molecular weight of 405.88 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide is sourced from PubChem (CID 90779402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).