(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

C27H25FN2O — CID 1304411

IUPAC(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
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-/m1/s1
InChIKeyHDOJTQPNNFOVPW-BAELCIPQSA-N
MW412.51 g/mol
LogP6.37
Rot. Bonds3

About (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

(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 (PubChem CID 1304411) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1304411
Molecular FormulaC27H25FN2O
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC Name(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
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-/m1/s1
InChIKeyHDOJTQPNNFOVPW-BAELCIPQSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is HDOJTQPNNFOVPW-BAELCIPQSA-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-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 1304411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).