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

C33H33FN4O3 — CID 157027216

IUPAC6-[(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
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5cccc(F)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C33H33FN4O3/c1-20(2)24-15-25(18-35-17-24)33(11-12-33)32-36-28-10-5-13-38(19-27(28)30(40)37-32)31(41)29(39)23-8-3-6-21(14-23)22-7-4-9-26(34)16-22/h3-4,6-9,14-18,20,29,39H,5,10-13,19H2,1-2H3,(H,36,37,40)/t29-/m1/s1
InChIKeyLYBMLVZYVJYMQS-GDLZYMKVSA-N
MW552.65 g/mol
LogP5.18
Rot. Bonds6

About 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

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 (PubChem CID 157027216) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID157027216
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name6-[(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
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5cccc(F)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C33H33FN4O3/c1-20(2)24-15-25(18-35-17-24)33(11-12-33)32-36-28-10-5-13-38(19-27(28)30(40)37-32)31(41)29(39)23-8-3-6-21(14-23)22-7-4-9-26(34)16-22/h3-4,6-9,14-18,20,29,39H,5,10-13,19H2,1-2H3,(H,36,37,40)/t29-/m1/s1
InChIKeyLYBMLVZYVJYMQS-GDLZYMKVSA-N
XLogP5.18
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5cccc(F)c5)c3)CCC4)CC2)c1.
What is the InChIKey of 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?
The InChIKey is LYBMLVZYVJYMQS-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-20(2)24-15-25(18-35-17-24)33(11-12-33)32-36-28-10-5-13-38(19-27(28)30(40)37-32)31(41)29(39)23-8-3-6-21(14-23)22-7-4-9-26(34)16-22/h3-4,6-9,14-18,20,29,39H,5,10-13,19H2,1-2H3,(H,36,37,40)/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 552.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157027216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).