(1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C23H22FN3O — CID 1236873

IUPAC(1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)c1nc3ccccc3nc12
InChIInChI=1S/C23H22FN3O/c1-21(2)22(3)12-13-23(21,20(28)25-15-10-8-14(24)9-11-15)19-18(22)26-16-6-4-5-7-17(16)27-19/h4-11H,12-13H2,1-3H3,(H,25,28)/t22-,23+/m1/s1
InChIKeyIFLXSOWFCLCCJF-PKTZIBPZSA-N
MW375.45 g/mol
LogP4.74
Rot. Bonds2

About (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

(1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 1236873) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound Name(1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID1236873
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name(1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)c1nc3ccccc3nc12
InChIInChI=1S/C23H22FN3O/c1-21(2)22(3)12-13-23(21,20(28)25-15-10-8-14(24)9-11-15)19-18(22)26-16-6-4-5-7-17(16)27-19/h4-11H,12-13H2,1-3H3,(H,25,28)/t22-,23+/m1/s1
InChIKeyIFLXSOWFCLCCJF-PKTZIBPZSA-N
XLogP4.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 1236873) is (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)c1nc3ccccc3nc12.
What is the InChIKey of (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is IFLXSOWFCLCCJF-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-21(2)22(3)12-13-23(21,20(28)25-15-10-8-14(24)9-11-15)19-18(22)26-16-6-4-5-7-17(16)27-19/h4-11H,12-13H2,1-3H3,(H,25,28)/t22-,23+/m1/s1.
What are the key properties of (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
(1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-N-(4-fluorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 1236873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).