6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C25H21ClF3N3O2 — CID 157027804

IUPAC6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C25H21ClF3N3O2/c26-17-6-1-5-16(12-17)25(28,29)23(34)32-11-3-8-20-19(14-32)21(33)31-22(30-20)24(9-10-24)15-4-2-7-18(27)13-15/h1-2,4-7,12-13H,3,8-11,14H2,(H,30,31,33)
InChIKeyMKADARYPXAKRSO-UHFFFAOYSA-N
MW487.91 g/mol
LogP4.71
Rot. Bonds4

About 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027804) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID157027804
Molecular FormulaC25H21ClF3N3O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C25H21ClF3N3O2/c26-17-6-1-5-16(12-17)25(28,29)23(34)32-11-3-8-20-19(14-32)21(33)31-22(30-20)24(9-10-24)15-4-2-7-18(27)13-15/h1-2,4-7,12-13H,3,8-11,14H2,(H,30,31,33)
InChIKeyMKADARYPXAKRSO-UHFFFAOYSA-N
XLogP4.71
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

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Related Compounds

2-[1-(3-chlorophenyl)cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027386
6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027384
6-[2-[3-(4-chlorophenyl)phenyl]-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027617
6-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027435
6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028189
6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028181
2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028215
2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028101
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027715
2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 175367292
6-[(2S)-2-[3-(3-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027929
6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027660

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027804) is 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is MKADARYPXAKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c26-17-6-1-5-16(12-17)25(28,29)23(34)32-11-3-8-20-19(14-32)21(33)31-22(30-20)24(9-10-24)15-4-2-7-18(27)13-15/h1-2,4-7,12-13H,3,8-11,14H2,(H,30,31,33).
What are the key properties of 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 487.91 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).