(7R)-16-chloro-14-fluoro-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

C28H27ClFN5O4 — CID 138679029

IUPAC(7R)-16-chloro-14-fluoro-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
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)O)CCN31
InChIInChI=1S/C28H27ClFN5O4/c1-15-5-6-19-26(32-14-35(19)21-4-2-3-9-38-21)22(15)23-18(29)10-17-25(24(23)30)31-11-20-27(17)34-8-7-33(28(36)37)12-16(34)13-39-20/h5-6,10-11,14,16,21H,2-4,7-9,12-13H2,1H3,(H,36,37)/t16-,21?/m1/s1
InChIKeyZOLOLSSKNKOHJR-UJONTBEJSA-N
MW552.01 g/mol
LogP5.61
Rot. Bonds2

About (7R)-16-chloro-14-fluoro-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-14-fluoro-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 138679029) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-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-14-fluoro-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 CID138679029
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name(7R)-16-chloro-14-fluoro-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
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)O)CCN31
InChIInChI=1S/C28H27ClFN5O4/c1-15-5-6-19-26(32-14-35(19)21-4-2-3-9-38-21)22(15)23-18(29)10-17-25(24(23)30)31-11-20-27(17)34-8-7-33(28(36)37)12-16(34)13-39-20/h5-6,10-11,14,16,21H,2-4,7-9,12-13H2,1H3,(H,36,37)/t16-,21?/m1/s1
InChIKeyZOLOLSSKNKOHJR-UJONTBEJSA-N
XLogP5.61
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-16-chloro-14-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-14-fluoro-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-14-fluoro-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 138679029) is (7R)-16-chloro-14-fluoro-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-14-fluoro-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-14-fluoro-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-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)O)CCN31.
What is the InChIKey of (7R)-16-chloro-14-fluoro-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 ZOLOLSSKNKOHJR-UJONTBEJSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-15-5-6-19-26(32-14-35(19)21-4-2-3-9-38-21)22(15)23-18(29)10-17-25(24(23)30)31-11-20-27(17)34-8-7-33(28(36)37)12-16(34)13-39-20/h5-6,10-11,14,16,21H,2-4,7-9,12-13H2,1H3,(H,36,37)/t16-,21?/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-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-14-fluoro-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 552.01 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-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 138679029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).