2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C37H43F3N4O4 — CID 157027785

IUPAC2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC(C)(C)CC(=O)N1CCC(c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)CC1
InChIInChI=1S/C37H43F3N4O4/c1-35(2,3)21-30(45)43-17-12-23(13-18-43)24-7-4-9-26(19-24)36(14-15-36)34-41-29-11-6-16-44(22-28(29)32(47)42-34)33(48)31(46)25-8-5-10-27(20-25)37(38,39)40/h4-5,7-10,19-20,23,31,46H,6,11-18,21-22H2,1-3H3,(H,41,42,47)/t31-/m1/s1
InChIKeyFHIMYKZTODHUAD-WJOKGBTCSA-N
MW664.77 g/mol
LogP6.02
Rot. Bonds6

About 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027785) has the molecular formula C37H43F3N4O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID157027785
Molecular FormulaC37H43F3N4O4
Molecular Weight664.77 g/mol
Exact Mass664.32
IUPAC Name2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC(C)(C)CC(=O)N1CCC(c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)CC1
InChIInChI=1S/C37H43F3N4O4/c1-35(2,3)21-30(45)43-17-12-23(13-18-43)24-7-4-9-26(19-24)36(14-15-36)34-41-29-11-6-16-44(22-28(29)32(47)42-34)33(48)31(46)25-8-5-10-27(20-25)37(38,39)40/h4-5,7-10,19-20,23,31,46H,6,11-18,21-22H2,1-3H3,(H,41,42,47)/t31-/m1/s1
InChIKeyFHIMYKZTODHUAD-WJOKGBTCSA-N
XLogP6.02
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027785) is 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is CC(C)(C)CC(=O)N1CCC(c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)CC1.
What is the InChIKey of 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is FHIMYKZTODHUAD-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H43F3N4O4/c1-35(2,3)21-30(45)43-17-12-23(13-18-43)24-7-4-9-26(19-24)36(14-15-36)34-41-29-11-6-16-44(22-28(29)32(47)42-34)33(48)31(46)25-8-5-10-27(20-25)37(38,39)40/h4-5,7-10,19-20,23,31,46H,6,11-18,21-22H2,1-3H3,(H,41,42,47)/t31-/m1/s1.
What are the key properties of 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 664.77 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).