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

C33H32F3N5O3 — CID 157027585

IUPAC2-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCN(C)c1ccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)cn1
InChIInChI=1S/C33H32F3N5O3/c1-40(2)27-12-11-22(18-37-27)20-6-3-8-23(16-20)32(13-14-32)31-38-26-10-5-15-41(19-25(26)29(43)39-31)30(44)28(42)21-7-4-9-24(17-21)33(34,35)36/h3-4,6-9,11-12,16-18,28,42H,5,10,13-15,19H2,1-2H3,(H,38,39,43)/t28-/m1/s1
InChIKeyRWSQZGZIZWPADS-MUUNZHRXSA-N
MW603.65 g/mol
LogP5.01
Rot. Bonds6

About 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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-[6-(dimethylamino)-3-pyridinyl]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 157027585) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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-[6-(dimethylamino)-3-pyridinyl]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 CID157027585
Molecular FormulaC33H32F3N5O3
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name2-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCN(C)c1ccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)cn1
InChIInChI=1S/C33H32F3N5O3/c1-40(2)27-12-11-22(18-37-27)20-6-3-8-23(16-20)32(13-14-32)31-38-26-10-5-15-41(19-25(26)29(43)39-31)30(44)28(42)21-7-4-9-24(17-21)33(34,35)36/h3-4,6-9,11-12,16-18,28,42H,5,10,13-15,19H2,1-2H3,(H,38,39,43)/t28-/m1/s1
InChIKeyRWSQZGZIZWPADS-MUUNZHRXSA-N
XLogP5.01
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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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Related Compounds

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
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028303
N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide
CID 169023686
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(5-phenyl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027404
3-fluoro-5-[3-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]benzonitrile
CID 157028224
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815746
6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027846
2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307229
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-[(2R)-2-[3-(3-tert-butylphenyl)phenyl]-2-hydroxyacetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027425
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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-[6-(dimethylamino)-3-pyridinyl]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 157027585) is 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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-[6-(dimethylamino)-3-pyridinyl]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-[6-(dimethylamino)-3-pyridinyl]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 CN(C)c1ccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)cn1.
What is the InChIKey of 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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 RWSQZGZIZWPADS-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-40(2)27-12-11-22(18-37-27)20-6-3-8-23(16-20)32(13-14-32)31-38-26-10-5-15-41(19-25(26)29(43)39-31)30(44)28(42)21-7-4-9-24(17-21)33(34,35)36/h3-4,6-9,11-12,16-18,28,42H,5,10,13-15,19H2,1-2H3,(H,38,39,43)/t28-/m1/s1.
What are the key properties of 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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-[6-(dimethylamino)-3-pyridinyl]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 603.65 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[6-(dimethylamino)-3-pyridinyl]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 157027585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).