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

C25H22F3N3O3 — CID 157027384

IUPAC6-[(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
SMILESO=C([C@H](O)c1cccc(F)c1F)N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H22F3N3O3/c26-15-5-1-4-14(12-15)25(9-10-25)24-29-19-8-3-11-31(13-17(19)22(33)30-24)23(34)21(32)16-6-2-7-18(27)20(16)28/h1-2,4-7,12,21,32H,3,8-11,13H2,(H,29,30,33)/t21-/m1/s1
InChIKeyHUSVNFCPCMADJQ-OAQYLSRUSA-N
MW469.46 g/mol
LogP3.28
Rot. Bonds4

About 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

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 (PubChem CID 157027384) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID157027384
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name6-[(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
SMILESO=C([C@H](O)c1cccc(F)c1F)N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H22F3N3O3/c26-15-5-1-4-14(12-15)25(9-10-25)24-29-19-8-3-11-31(13-17(19)22(33)30-24)23(34)21(32)16-6-2-7-18(27)20(16)28/h1-2,4-7,12,21,32H,3,8-11,13H2,(H,29,30,33)/t21-/m1/s1
InChIKeyHUSVNFCPCMADJQ-OAQYLSRUSA-N
XLogP3.28
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-[(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
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
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
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-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027527
6-[(2R)-2-[3-(3-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027216
6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027380
6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([C@H](O)c1cccc(F)c1F)N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is HUSVNFCPCMADJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c26-15-5-1-4-14(12-15)25(9-10-25)24-29-19-8-3-11-31(13-17(19)22(33)30-24)23(34)21(32)16-6-2-7-18(27)20(16)28/h1-2,4-7,12,21,32H,3,8-11,13H2,(H,29,30,33)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157027384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).