[(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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol

C32H37ClFN5O4 — CID 139294292

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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(O)OC(C)(C)C)CCN31
InChIInChI=1S/C32H37ClFN5O4/c1-18-8-9-22-29(36-17-39(22)24-7-5-6-12-41-24)25(18)26-21(33)13-20-28(27(26)34)35-14-23-30(20)38-11-10-37(15-19(38)16-42-23)31(40)43-32(2,3)4/h8-9,13-14,17,19,24,31,40H,5-7,10-12,15-16H2,1-4H3/t19-,24?,31?/m1/s1
InChIKeyIFJXWKBGEUHFBN-YWHRDJGASA-N
MW610.13 g/mol
LogP6.03
Rot. Bonds4

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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol

[(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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 139294292) has the molecular formula C32H37ClFN5O4 and a molecular weight of 610.13 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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol.

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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID139294292
Molecular FormulaC32H37ClFN5O4
Molecular Weight610.13 g/mol
Exact Mass609.25
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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(O)OC(C)(C)C)CCN31
InChIInChI=1S/C32H37ClFN5O4/c1-18-8-9-22-29(36-17-39(22)24-7-5-6-12-41-24)25(18)26-21(33)13-20-28(27(26)34)35-14-23-30(20)38-11-10-37(15-19(38)16-42-23)31(40)43-32(2,3)4/h8-9,13-14,17,19,24,31,40H,5-7,10-12,15-16H2,1-4H3/t19-,24?,31?/m1/s1
InChIKeyIFJXWKBGEUHFBN-YWHRDJGASA-N
XLogP6.03
TPSA85.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.13
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 139294292) 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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol.
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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol is Cc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(O)OC(C)(C)C)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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is IFJXWKBGEUHFBN-YWHRDJGASA-N. The full InChI is InChI=1S/C32H37ClFN5O4/c1-18-8-9-22-29(36-17-39(22)24-7-5-6-12-41-24)25(18)26-21(33)13-20-28(27(26)34)35-14-23-30(20)38-11-10-37(15-19(38)16-42-23)31(40)43-32(2,3)4/h8-9,13-14,17,19,24,31,40H,5-7,10-12,15-16H2,1-4H3/t19-,24?,31?/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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[(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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 610.13 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-pentaen-5-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 139294292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).