methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate

C22H22ClN3O3 — CID 53200410

IUPACmethyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(N3CCCCCC3)nc2c1
InChIInChI=1S/C22H22ClN3O3/c1-29-21(28)15-9-10-18-19(13-15)24-22(25-11-4-2-3-5-12-25)26(20(18)27)17-8-6-7-16(23)14-17/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyIKFAQIWCONIQBD-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.21
Rot. Bonds3

About methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate

methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 53200410) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate
PubChem CID53200410
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(N3CCCCCC3)nc2c1
InChIInChI=1S/C22H22ClN3O3/c1-29-21(28)15-9-10-18-19(13-15)24-22(25-11-4-2-3-5-12-25)26(20(18)27)17-8-6-7-16(23)14-17/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyIKFAQIWCONIQBD-UHFFFAOYSA-N
XLogP4.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-chlorophenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200408
methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate
CID 50840933
methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200415
methyl 3-(4-chlorophenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxylate
CID 50840907
methyl 3-(4-methylphenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxylate
CID 122174668
methyl 2-morpholin-4-yl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 22425302
methyl 3-(3,5-dimethoxyphenyl)-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 53200436
methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate
CID 53200366
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)-4-oxoquinazoline-7-carboxylate
CID 53200367
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
N-(4-fluorophenyl)-4-oxo-3-phenyl-2-piperidin-1-ylquinazoline-7-carboxamide
CID 53052412
methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 50840696

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate (CID 53200410) is methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(N3CCCCCC3)nc2c1.
What is the InChIKey of methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is IKFAQIWCONIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-29-21(28)15-9-10-18-19(13-15)24-22(25-11-4-2-3-5-12-25)26(20(18)27)17-8-6-7-16(23)14-17/h6-10,13-14H,2-5,11-12H2,1H3.
What are the key properties of methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53200410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).