(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one

C22H20N2O2 — CID 100993505

IUPAC(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one
SMILESCc1cccc(N2C(=O)Nc3ccccc3[C@@H]2CC(=O)C2C=CC=C2)c1
InChIInChI=1S/C22H20N2O2/c1-15-7-6-10-17(13-15)24-20(14-21(25)16-8-2-3-9-16)18-11-4-5-12-19(18)23-22(24)26/h2-13,16,20H,14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyMGGMSBXGSTUQCQ-FQEVSTJZSA-N
MW344.41 g/mol
LogP4.79
Rot. Bonds4

About (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one

(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one (PubChem CID 100993505) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one
PubChem CID100993505
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one
SMILESCc1cccc(N2C(=O)Nc3ccccc3[C@@H]2CC(=O)C2C=CC=C2)c1
InChIInChI=1S/C22H20N2O2/c1-15-7-6-10-17(13-15)24-20(14-21(25)16-8-2-3-9-16)18-11-4-5-12-19(18)23-22(24)26/h2-13,16,20H,14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyMGGMSBXGSTUQCQ-FQEVSTJZSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one (CID 100993505) is (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one is Cc1cccc(N2C(=O)Nc3ccccc3[C@@H]2CC(=O)C2C=CC=C2)c1.
What is the InChIKey of (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one?
The InChIKey is MGGMSBXGSTUQCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-15-7-6-10-17(13-15)24-20(14-21(25)16-8-2-3-9-16)18-11-4-5-12-19(18)23-22(24)26/h2-13,16,20H,14H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one has a molecular weight of 344.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopenta-2,4-dien-1-yl-2-oxoethyl)-3-(3-methylphenyl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 100993505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).