1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one

C26H30ClN5O2 — CID 118270161

IUPAC1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C26H30ClN5O2/c1-26(2,14-17-4-3-5-21(27)12-17)25(34)31-10-8-19-15-32(16-20(19)9-11-31)24(33)18-6-7-22-23(13-18)29-30-28-22/h3-7,12-13,19-20H,8-11,14-16H2,1-2H3,(H,28,29,30)/t19-,20+
InChIKeyQQULXJWMAFKIEQ-BGYRXZFFSA-N
MW480.01 g/mol
LogP4.19
Rot. Bonds4

About 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one

1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one (PubChem CID 118270161) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one
PubChem CID118270161
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C26H30ClN5O2/c1-26(2,14-17-4-3-5-21(27)12-17)25(34)31-10-8-19-15-32(16-20(19)9-11-31)24(33)18-6-7-22-23(13-18)29-30-28-22/h3-7,12-13,19-20H,8-11,14-16H2,1-2H3,(H,28,29,30)/t19-,20+
InChIKeyQQULXJWMAFKIEQ-BGYRXZFFSA-N
XLogP4.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 73505009
CID 73505009
CID 118270486
CID 118270486
CID 118270362
CID 118270362
CID 72714564
CID 72714564
CID 72715125
CID 72715125
CID 73504567
CID 73504567
CID 73504784
CID 73504784
CID 73504792
CID 73504792
CID 73505008
CID 73505008
CID 73505216
CID 73505216
CID 73506484
CID 73506484
CID 73507142
CID 73507142

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one (CID 118270161) is 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one is CC(C)(Cc1cccc(Cl)c1)C(=O)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1.
What is the InChIKey of 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is QQULXJWMAFKIEQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-26(2,14-17-4-3-5-21(27)12-17)25(34)31-10-8-19-15-32(16-20(19)9-11-31)24(33)18-6-7-22-23(13-18)29-30-28-22/h3-7,12-13,19-20H,8-11,14-16H2,1-2H3,(H,28,29,30)/t19-,20+.
What are the key properties of 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one?
1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 480.01 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aR)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118270161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).