14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C36H37ClFN7O2 — CID 166056607

IUPAC14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H37ClFN7O2/c1-8-26(46)43-16-22-15-42(7)35-34(44(22)14-21(43)6)23-13-24(38)28(27-19(4)9-10-25-31(27)41-17-40-25)29(37)33(23)45(36(35)47)32-20(5)11-12-39-30(32)18(2)3/h8-13,17-18,21-22H,1,14-16H2,2-7H3,(H,40,41)
InChIKeyUSCFSTDKXKEWEW-UHFFFAOYSA-N
MW654.19 g/mol
LogP6.50
Rot. Bonds4

About 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056607) has the molecular formula C36H37ClFN7O2 and a molecular weight of 654.19 g/mol. Its IUPAC name is 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166056607
Molecular FormulaC36H37ClFN7O2
Molecular Weight654.19 g/mol
Exact Mass653.27
IUPAC Name14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H37ClFN7O2/c1-8-26(46)43-16-22-15-42(7)35-34(44(22)14-21(43)6)23-13-24(38)28(27-19(4)9-10-25-31(27)41-17-40-25)29(37)33(23)45(36(35)47)32-20(5)11-12-39-30(32)18(2)3/h8-13,17-18,21-22H,1,14-16H2,2-7H3,(H,40,41)
InChIKeyUSCFSTDKXKEWEW-UHFFFAOYSA-N
XLogP6.50
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.19
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056607) is 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is USCFSTDKXKEWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN7O2/c1-8-26(46)43-16-22-15-42(7)35-34(44(22)14-21(43)6)23-13-24(38)28(27-19(4)9-10-25-31(27)41-17-40-25)29(37)33(23)45(36(35)47)32-20(5)11-12-39-30(32)18(2)3/h8-13,17-18,21-22H,1,14-16H2,2-7H3,(H,40,41).
What are the key properties of 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 654.19 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).