(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C35H36FN5O3 — CID 167257178

About (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167257178) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167257178
• Molecular Formula: C35H36FN5O3
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.28
• IUPAC Name: (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5cc(CO)ccc5F)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H36FN5O3/c1-39-33-27(12-24(15-31(33)44-2)35(43)41-17-23-8-10-28(41)32(23)37)38-34(39)30-14-22-7-6-21(13-29(22)40(30)16-19-3-4-19)25-11-20(18-42)5-9-26(25)36/h5-7,9,11-15,19,23,28,32,42H,3-4,8,10,16-18,37H2,1-2H3
• InChIKey: ZTXCEYISSWLDGP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 98.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167257178) is (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5cc(CO)ccc5F)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is ZTXCEYISSWLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-39-33-27(12-24(15-31(33)44-2)35(43)41-17-23-8-10-28(41)32(23)37)38-34(39)30-14-22-7-6-21(13-29(22)40(30)16-19-3-4-19)25-11-20(18-42)5-9-26(25)36/h5-7,9,11-15,19,23,28,32,42H,3-4,8,10,16-18,37H2,1-2H3.

What are the key properties of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 593.70 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-5-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167257178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).