(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid

C21H21N3O4 — CID 67169682

IUPAC(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid
SMILESCNC(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C(=O)O)C[C@H]32)c1
InChIInChI=1S/C21H21N3O4/c1-22-19(25)14-4-2-3-12(7-14)13-5-6-16-17(8-13)20(26)23-9-15-10-24(21(27)28)11-18(15)16/h2-8,15,18H,9-11H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t15-,18-/m0/s1
InChIKeyXZRPWVZAKANIJB-YJBOKZPZSA-N
MW379.42 g/mol
LogP2.15
Rot. Bonds2

About (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid

(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid (PubChem CID 67169682) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid
PubChem CID67169682
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid
SMILESCNC(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C(=O)O)C[C@H]32)c1
InChIInChI=1S/C21H21N3O4/c1-22-19(25)14-4-2-3-12(7-14)13-5-6-16-17(8-13)20(26)23-9-15-10-24(21(27)28)11-18(15)16/h2-8,15,18H,9-11H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t15-,18-/m0/s1
InChIKeyXZRPWVZAKANIJB-YJBOKZPZSA-N
XLogP2.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid?
The IUPAC name of (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid (CID 67169682) is (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid.
What is the SMILES notation for (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid?
The canonical SMILES for (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid is CNC(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C(=O)O)C[C@H]32)c1.
What is the InChIKey of (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid?
The InChIKey is XZRPWVZAKANIJB-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22-19(25)14-4-2-3-12(7-14)13-5-6-16-17(8-13)20(26)23-9-15-10-24(21(27)28)11-18(15)16/h2-8,15,18H,9-11H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t15-,18-/m0/s1.
What are the key properties of (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid?
(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid is sourced from PubChem (CID 67169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).