(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

C27H25FN2O — CID 124719454

IUPAC(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
SMILESO=C(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C27H25FN2O/c28-21-8-4-5-9-23(21)30-27(31)19-12-13-22-20(15-19)24-17-10-11-18(14-17)25(24)26(29-22)16-6-2-1-3-7-16/h1-9,12-13,15,17-18,24-26,29H,10-11,14H2,(H,30,31)/t17-,18-,24-,25-,26-/m0/s1
InChIKeyHDOJTQPNNFOVPW-PWXYAVEVSA-N
MW412.51 g/mol
LogP6.37
Rot. Bonds3

About (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

(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 (PubChem CID 124719454) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124719454
Molecular FormulaC27H25FN2O
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC Name(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
SMILESO=C(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C27H25FN2O/c28-21-8-4-5-9-23(21)30-27(31)19-12-13-22-20(15-19)24-17-10-11-18(14-17)25(24)26(29-22)16-6-2-1-3-7-16/h1-9,12-13,15,17-18,24-26,29H,10-11,14H2,(H,30,31)/t17-,18-,24-,25-,26-/m0/s1
InChIKeyHDOJTQPNNFOVPW-PWXYAVEVSA-N
XLogP6.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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,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
(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,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
10-phenyl-N-(2-phenylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3852950
(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,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
methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126120484
(1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126185016
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccccc1F)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,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?
The InChIKey is HDOJTQPNNFOVPW-PWXYAVEVSA-N. The full InChI is InChI=1S/C27H25FN2O/c28-21-8-4-5-9-23(21)30-27(31)19-12-13-22-20(15-19)24-17-10-11-18(14-17)25(24)26(29-22)16-6-2-1-3-7-16/h1-9,12-13,15,17-18,24-26,29H,10-11,14H2,(H,30,31)/t17-,18-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.51 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124719454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).