2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid

C19H17ClN2O4 — CID 121247851

IUPAC2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc2c(cc1=O)-c1cc(Cl)ccc1C1(CC1)NC2=O
InChIInChI=1S/C19H17ClN2O4/c1-2-15(18(25)26)22-9-13-11(8-16(22)23)12-7-10(20)3-4-14(12)19(5-6-19)21-17(13)24/h3-4,7-9,15H,2,5-6H2,1H3,(H,21,24)(H,25,26)
InChIKeyQWGJNANDQBVMMC-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.94
Rot. Bonds3

About 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid

2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid (PubChem CID 121247851) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid
PubChem CID121247851
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc2c(cc1=O)-c1cc(Cl)ccc1C1(CC1)NC2=O
InChIInChI=1S/C19H17ClN2O4/c1-2-15(18(25)26)22-9-13-11(8-16(22)23)12-7-10(20)3-4-14(12)19(5-6-19)21-17(13)24/h3-4,7-9,15H,2,5-6H2,1H3,(H,21,24)(H,25,26)
InChIKeyQWGJNANDQBVMMC-UHFFFAOYSA-N
XLogP2.94
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid?
The IUPAC name of 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid (CID 121247851) is 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid.
What is the SMILES notation for 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid?
The canonical SMILES for 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid is CCC(C(=O)O)n1cc2c(cc1=O)-c1cc(Cl)ccc1C1(CC1)NC2=O.
What is the InChIKey of 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid?
The InChIKey is QWGJNANDQBVMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-2-15(18(25)26)22-9-13-11(8-16(22)23)12-7-10(20)3-4-14(12)19(5-6-19)21-17(13)24/h3-4,7-9,15H,2,5-6H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid?
2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid has a molecular weight of 372.81 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid is sourced from PubChem (CID 121247851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).