4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid

C23H22N4O4 — CID 143941632

IUPAC4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid
SMILESCc1cc2c(cc1C)[C@H](CCNc1ccc(C(=O)O)cc1)CC1=NC(=O)NC(=O)C1=N2
InChIInChI=1S/C23H22N4O4/c1-12-9-17-15(7-8-24-16-5-3-14(4-6-16)22(29)30)11-19-20(21(28)27-23(31)26-19)25-18(17)10-13(12)2/h3-6,9-10,15,24H,7-8,11H2,1-2H3,(H,29,30)(H,27,28,31)/t15-/m1/s1
InChIKeyUQOXLRGNPMWLKD-OAHLLOKOSA-N
MW418.45 g/mol
LogP3.75
Rot. Bonds5

About 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid

4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid (PubChem CID 143941632) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid
PubChem CID143941632
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid
SMILESCc1cc2c(cc1C)[C@H](CCNc1ccc(C(=O)O)cc1)CC1=NC(=O)NC(=O)C1=N2
InChIInChI=1S/C23H22N4O4/c1-12-9-17-15(7-8-24-16-5-3-14(4-6-16)22(29)30)11-19-20(21(28)27-23(31)26-19)25-18(17)10-13(12)2/h3-6,9-10,15,24H,7-8,11H2,1-2H3,(H,29,30)(H,27,28,31)/t15-/m1/s1
InChIKeyUQOXLRGNPMWLKD-OAHLLOKOSA-N
XLogP3.75
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid?
The IUPAC name of 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid (CID 143941632) is 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid.
What is the SMILES notation for 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid?
The canonical SMILES for 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid is Cc1cc2c(cc1C)[C@H](CCNc1ccc(C(=O)O)cc1)CC1=NC(=O)NC(=O)C1=N2.
What is the InChIKey of 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid?
The InChIKey is UQOXLRGNPMWLKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-12-9-17-15(7-8-24-16-5-3-14(4-6-16)22(29)30)11-19-20(21(28)27-23(31)26-19)25-18(17)10-13(12)2/h3-6,9-10,15,24H,7-8,11H2,1-2H3,(H,29,30)(H,27,28,31)/t15-/m1/s1.
What are the key properties of 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid?
4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6R)-8,9-dimethyl-1,3-dioxo-5,6-dihydropyrimido[5,4-b][1]benzazepin-6-yl]ethylamino]benzoic acid is sourced from PubChem (CID 143941632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).