(7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C28H28ClN5O4 — CID 138679041

About (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138679041) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
• PubChem CID: 138679041
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
• SMILES: Cc1ccc2c(ncn2C2CCCCO2)c1-c1cc2ncc3c(c2cc1Cl)N1CCN(C(=O)O)C[C@@H]1CO3
• InChI: InChI=1S/C28H28ClN5O4/c1-16-5-6-22-26(31-15-34(22)24-4-2-3-9-37-24)25(16)18-11-21-19(10-20(18)29)27-23(12-30-21)38-14-17-13-32(28(35)36)7-8-33(17)27/h5-6,10-12,15,17,24H,2-4,7-9,13-14H2,1H3,(H,35,36)/t17-,24?/m1/s1
• InChIKey: PYVGOOABCSSLIA-BPNWFJGMSA-N
• XLogP: 5.47
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?

The IUPAC name of (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138679041) is (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

What is the SMILES notation for (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?

The canonical SMILES for (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is Cc1ccc2c(ncn2C2CCCCO2)c1-c1cc2ncc3c(c2cc1Cl)N1CCN(C(=O)O)C[C@@H]1CO3.

What is the InChIKey of (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?

The InChIKey is PYVGOOABCSSLIA-BPNWFJGMSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-16-5-6-22-26(31-15-34(22)24-4-2-3-9-37-24)25(16)18-11-21-19(10-20(18)29)27-23(12-30-21)38-14-17-13-32(28(35)36)7-8-33(17)27/h5-6,10-12,15,17,24H,2-4,7-9,13-14H2,1H3,(H,35,36)/t17-,24?/m1/s1.

What are the key properties of (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?

(7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 534.02 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-chloro-15-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138679041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).