4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid

C18H15ClFN3O3 — CID 178097171

IUPAC4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid
SMILESCc1nc2cc(Cl)c([C@H](C)Nc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C18H15ClFN3O3/c1-8(21-15-4-3-10(18(25)26)5-14(15)20)11-6-12-16(7-13(11)19)22-9(2)23-17(12)24/h3-8,21H,1-2H3,(H,25,26)(H,22,23,24)/t8-/m0/s1
InChIKeyBLCZBVYVBDLNBJ-QMMMGPOBSA-N
MW375.79 g/mol
LogP3.90
Rot. Bonds4

About 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid

4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid (PubChem CID 178097171) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid
PubChem CID178097171
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC Name4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid
SMILESCc1nc2cc(Cl)c([C@H](C)Nc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C18H15ClFN3O3/c1-8(21-15-4-3-10(18(25)26)5-14(15)20)11-6-12-16(7-13(11)19)22-9(2)23-17(12)24/h3-8,21H,1-2H3,(H,25,26)(H,22,23,24)/t8-/m0/s1
InChIKeyBLCZBVYVBDLNBJ-QMMMGPOBSA-N
XLogP3.90
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid (CID 178097171) is 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid is Cc1nc2cc(Cl)c([C@H](C)Nc3ccc(C(=O)O)cc3F)cc2c(=O)[nH]1.
What is the InChIKey of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid?
The InChIKey is BLCZBVYVBDLNBJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c1-8(21-15-4-3-10(18(25)26)5-14(15)20)11-6-12-16(7-13(11)19)22-9(2)23-17(12)24/h3-8,21H,1-2H3,(H,25,26)(H,22,23,24)/t8-/m0/s1.
What are the key properties of 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid?
4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid has a molecular weight of 375.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 178097171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).