3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide

C19H16ClFN4O2 — CID 118571459

IUPAC3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESNC(=O)c1cccc(-n2c([C@@H](N)C3CC3)nc3c(F)ccc(Cl)c3c2=O)c1
InChIInChI=1S/C19H16ClFN4O2/c20-12-6-7-13(21)16-14(12)19(27)25(18(24-16)15(22)9-4-5-9)11-3-1-2-10(8-11)17(23)26/h1-3,6-9,15H,4-5,22H2,(H2,23,26)/t15-/m0/s1
InChIKeyBSNCAVBQCODVJJ-HNNXBMFYSA-N
MW386.81 g/mol
LogP2.69
Rot. Bonds4

About 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide

3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571459) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571459
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC Name3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESNC(=O)c1cccc(-n2c([C@@H](N)C3CC3)nc3c(F)ccc(Cl)c3c2=O)c1
InChIInChI=1S/C19H16ClFN4O2/c20-12-6-7-13(21)16-14(12)19(27)25(18(24-16)15(22)9-4-5-9)11-3-1-2-10(8-11)17(23)26/h1-3,6-9,15H,4-5,22H2,(H2,23,26)/t15-/m0/s1
InChIKeyBSNCAVBQCODVJJ-HNNXBMFYSA-N
XLogP2.69
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342
tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 139556617
3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide
CID 118571504
tert-butyl N-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
CID 141477808
3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571308
2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one
CID 118677845
tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid
CID 118571286
[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422325
4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide
CID 118573638

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide (CID 118571459) is 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide is NC(=O)c1cccc(-n2c([C@@H](N)C3CC3)nc3c(F)ccc(Cl)c3c2=O)c1.
What is the InChIKey of 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is BSNCAVBQCODVJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c20-12-6-7-13(21)16-14(12)19(27)25(18(24-16)15(22)9-4-5-9)11-3-1-2-10(8-11)17(23)26/h1-3,6-9,15H,4-5,22H2,(H2,23,26)/t15-/m0/s1.
What are the key properties of 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 386.81 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).