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

C38H43N3O3 — CID 157027425

IUPAC6-[(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
SMILESCC(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5cccc(C(C)(C)C)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C38H43N3O3/c1-24(2)25-10-7-15-30(21-25)38(17-18-38)36-39-32-16-9-19-41(23-31(32)34(43)40-36)35(44)33(42)28-13-6-11-26(20-28)27-12-8-14-29(22-27)37(3,4)5/h6-8,10-15,20-22,24,33,42H,9,16-19,23H2,1-5H3,(H,39,40,43)/t33-/m1/s1
InChIKeyFLUUNFHUQWWCKN-MGBGTMOVSA-N
MW589.78 g/mol
LogP6.95
Rot. Bonds6

About 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

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 (PubChem CID 157027425) has the molecular formula C38H43N3O3 and a molecular weight of 589.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID157027425
Molecular FormulaC38H43N3O3
Molecular Weight589.78 g/mol
Exact Mass589.33
IUPAC Name6-[(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
SMILESCC(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5cccc(C(C)(C)C)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C38H43N3O3/c1-24(2)25-10-7-15-30(21-25)38(17-18-38)36-39-32-16-9-19-41(23-31(32)34(43)40-36)35(44)33(42)28-13-6-11-26(20-28)27-12-8-14-29(22-27)37(3,4)5/h6-8,10-15,20-22,24,33,42H,9,16-19,23H2,1-5H3,(H,39,40,43)/t33-/m1/s1
InChIKeyFLUUNFHUQWWCKN-MGBGTMOVSA-N
XLogP6.95
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5cccc(C(C)(C)C)c5)c3)CCC4)CC2)c1.
What is the InChIKey of 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?
The InChIKey is FLUUNFHUQWWCKN-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H43N3O3/c1-24(2)25-10-7-15-30(21-25)38(17-18-38)36-39-32-16-9-19-41(23-31(32)34(43)40-36)35(44)33(42)28-13-6-11-26(20-28)27-12-8-14-29(22-27)37(3,4)5/h6-8,10-15,20-22,24,33,42H,9,16-19,23H2,1-5H3,(H,39,40,43)/t33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.78 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157027425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).