(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C27H24F2N2O — CID 126262339

IUPAC(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C27H24F2N2O/c28-20-7-4-8-21(29)26(20)31-27(32)18-11-12-22-19(14-18)23-16-9-10-17(13-16)24(23)25(30-22)15-5-2-1-3-6-15/h1-8,11-12,14,16-17,23-25,30H,9-10,13H2,(H,31,32)/t16-,17-,23-,24-,25+/m0/s1
InChIKeyODPQBZPQAPWKBU-WPAZBSNISA-N
MW430.50 g/mol
LogP6.51
Rot. Bonds3

About (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126262339) has the molecular formula C27H24F2N2O and a molecular weight of 430.50 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126262339
Molecular FormulaC27H24F2N2O
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C27H24F2N2O/c28-20-7-4-8-21(29)26(20)31-27(32)18-11-12-22-19(14-18)23-16-9-10-17(13-16)24(23)25(30-22)15-5-2-1-3-6-15/h1-8,11-12,14,16-17,23-25,30H,9-10,13H2,(H,31,32)/t16-,17-,23-,24-,25+/m0/s1
InChIKeyODPQBZPQAPWKBU-WPAZBSNISA-N
XLogP6.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide with MolForge

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Related Compounds

(1R,2S,10S,11R,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 1304411
(1S,2R,10R,11S,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124719454
(1S,2R,10R,11R,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
(1S,2R,10S,11S,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99727248
(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
(1S,2R,10R,11S,12S)-N-(3-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126129638
(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126278187
(1S,2R,10R,11R,12S)-N-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976
(1S,2R,10S,11S,12S)-N-(2-bromophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126133914
(1S,2R,10S,11S,12S)-10-phenyl-N-[4-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126271819
(1S,2R,10R,11S,12S)-N-(2,3-dichlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126273311
10-phenyl-N-(2-phenylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3852950

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126262339) is (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(Nc1c(F)cccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is ODPQBZPQAPWKBU-WPAZBSNISA-N. The full InChI is InChI=1S/C27H24F2N2O/c28-20-7-4-8-21(29)26(20)31-27(32)18-11-12-22-19(14-18)23-16-9-10-17(13-16)24(23)25(30-22)15-5-2-1-3-6-15/h1-8,11-12,14,16-17,23-25,30H,9-10,13H2,(H,31,32)/t16-,17-,23-,24-,25+/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126262339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).