6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one

C32H33FN6O3 — CID 135506900

IUPAC6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
SMILESCCCOc1ccc(C(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1
InChIInChI=1S/C32H33FN6O3/c1-4-13-42-29-10-7-21(32(41)38-12-11-23(18-38)37(2)3)14-25(29)30-35-26-16-27-28(15-24(26)31(40)36-30)39(19-34-27)17-20-5-8-22(33)9-6-20/h5-10,14-16,19,23H,4,11-13,17-18H2,1-3H3,(H,35,36,40)/t23-/m1/s1
InChIKeyLYSUJPZQRUGQAF-HSZRJFAPSA-N
MW568.65 g/mol
LogP4.69
Rot. Bonds8

About 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one

6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one (PubChem CID 135506900) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
PubChem CID135506900
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
SMILESCCCOc1ccc(C(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1
InChIInChI=1S/C32H33FN6O3/c1-4-13-42-29-10-7-21(32(41)38-12-11-23(18-38)37(2)3)14-25(29)30-35-26-16-27-28(15-24(26)31(40)36-30)39(19-34-27)17-20-5-8-22(33)9-6-20/h5-10,14-16,19,23H,4,11-13,17-18H2,1-3H3,(H,35,36,40)/t23-/m1/s1
InChIKeyLYSUJPZQRUGQAF-HSZRJFAPSA-N
XLogP4.69
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one (CID 135506900) is 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one is CCCOc1ccc(C(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1.
What is the InChIKey of 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
The InChIKey is LYSUJPZQRUGQAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-4-13-42-29-10-7-21(32(41)38-12-11-23(18-38)37(2)3)14-25(29)30-35-26-16-27-28(15-24(26)31(40)36-30)39(19-34-27)17-20-5-8-22(33)9-6-20/h5-10,14-16,19,23H,4,11-13,17-18H2,1-3H3,(H,35,36,40)/t23-/m1/s1.
What are the key properties of 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one has a molecular weight of 568.65 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 135506900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).