(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene

C22H19ClFN5O — CID 138678860

IUPAC(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
SMILESCc1ccc2[nH]cnc2c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CNCCN31
InChIInChI=1S/C22H19ClFN5O/c1-11-2-3-15-21(28-10-27-15)17(11)18-14(23)6-13-20(19(18)24)26-8-16-22(13)29-5-4-25-7-12(29)9-30-16/h2-3,6,8,10,12,25H,4-5,7,9H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyNOBVYEODZLKZKX-GFCCVEGCSA-N
MW423.88 g/mol
LogP4.05
Rot. Bonds1

About (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene

(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene (PubChem CID 138678860) has the molecular formula C22H19ClFN5O and a molecular weight of 423.88 g/mol. Its IUPAC name is (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene.

Molecular Properties

Compound Name(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
PubChem CID138678860
Molecular FormulaC22H19ClFN5O
Molecular Weight423.88 g/mol
Exact Mass423.13
IUPAC Name(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
SMILESCc1ccc2[nH]cnc2c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CNCCN31
InChIInChI=1S/C22H19ClFN5O/c1-11-2-3-15-21(28-10-27-15)17(11)18-14(23)6-13-20(19(18)24)26-8-16-22(13)29-5-4-25-7-12(29)9-30-16/h2-3,6,8,10,12,25H,4-5,7,9H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyNOBVYEODZLKZKX-GFCCVEGCSA-N
XLogP4.05
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
The IUPAC name of (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene (CID 138678860) is (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene.
What is the SMILES notation for (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
The canonical SMILES for (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene is Cc1ccc2[nH]cnc2c1-c1c(Cl)cc2c3c(cnc2c1F)OC[C@H]1CNCCN31.
What is the InChIKey of (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
The InChIKey is NOBVYEODZLKZKX-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c1-11-2-3-15-21(28-10-27-15)17(11)18-14(23)6-13-20(19(18)24)26-8-16-22(13)29-5-4-25-7-12(29)9-30-16/h2-3,6,8,10,12,25H,4-5,7,9H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene?
(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene has a molecular weight of 423.88 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene is sourced from PubChem (CID 138678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).