tert-butyl (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-carboxylate

C32H35ClFN5O4 — CID 138721318

IUPACtert-butyl (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-carboxylate
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN31
InChIInChI=1S/C32H35ClFN5O4/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/h8-9,13-14,17,19,24H,5-7,10-12,15-16H2,1-4H3/t19-,24?/m1/s1
InChIKeyMWWJCVDYEGBZTA-PHSANKKPSA-N
MW608.11 g/mol
LogP6.87
Rot. Bonds2

About tert-butyl (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-carboxylate

tert-butyl (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-carboxylate (PubChem CID 138721318) has the molecular formula C32H35ClFN5O4 and a molecular weight of 608.11 g/mol. Its IUPAC name is tert-butyl (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-carboxylate.

Molecular Properties

Compound Nametert-butyl (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-carboxylate
PubChem CID138721318
Molecular FormulaC32H35ClFN5O4
Molecular Weight608.11 g/mol
Exact Mass607.24
IUPAC Nametert-butyl (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-carboxylate
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN31
InChIInChI=1S/C32H35ClFN5O4/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/h8-9,13-14,17,19,24H,5-7,10-12,15-16H2,1-4H3/t19-,24?/m1/s1
InChIKeyMWWJCVDYEGBZTA-PHSANKKPSA-N
XLogP6.87
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-carboxylate?
The IUPAC name of tert-butyl (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-carboxylate (CID 138721318) is tert-butyl (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-carboxylate.
What is the SMILES notation for tert-butyl (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-carboxylate?
The canonical SMILES for tert-butyl (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-carboxylate is Cc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN31.
What is the InChIKey of tert-butyl (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-carboxylate?
The InChIKey is MWWJCVDYEGBZTA-PHSANKKPSA-N. The full InChI is InChI=1S/C32H35ClFN5O4/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/h8-9,13-14,17,19,24H,5-7,10-12,15-16H2,1-4H3/t19-,24?/m1/s1.
What are the key properties of tert-butyl (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-carboxylate?
tert-butyl (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-carboxylate has a molecular weight of 608.11 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-carboxylate is sourced from PubChem (CID 138721318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).