3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid

C19H13ClN4O3 — CID 56946586

IUPAC3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
SMILESO=C1Cc2cnc(Nc3cccc(C(=O)O)c3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C19H13ClN4O3/c20-12-4-5-14-15(8-12)23-16(25)7-11-9-21-19(24-17(11)14)22-13-3-1-2-10(6-13)18(26)27/h1-6,8-9H,7H2,(H,23,25)(H,26,27)(H,21,22,24)
InChIKeyDXTYZFDZNWAJLW-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.73
Rot. Bonds3

About 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid

3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid (PubChem CID 56946586) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
PubChem CID56946586
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid
SMILESO=C1Cc2cnc(Nc3cccc(C(=O)O)c3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C19H13ClN4O3/c20-12-4-5-14-15(8-12)23-16(25)7-11-9-21-19(24-17(11)14)22-13-3-1-2-10(6-13)18(26)27/h1-6,8-9H,7H2,(H,23,25)(H,26,27)(H,21,22,24)
InChIKeyDXTYZFDZNWAJLW-UHFFFAOYSA-N
XLogP3.73
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid (CID 56946586) is 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid is O=C1Cc2cnc(Nc3cccc(C(=O)O)c3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
The InChIKey is DXTYZFDZNWAJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c20-12-4-5-14-15(8-12)23-16(25)7-11-9-21-19(24-17(11)14)22-13-3-1-2-10(6-13)18(26)27/h1-6,8-9H,7H2,(H,23,25)(H,26,27)(H,21,22,24).
What are the key properties of 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid?
3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid has a molecular weight of 380.79 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzoic acid is sourced from PubChem (CID 56946586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).