(13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

C28H22N4O — CID 118730846

IUPAC(13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
SMILESCc1ccccc1C1=N[C@@H](Cc2cccc3ccccc23)C(=O)c2c(nc3ccccn23)N1
InChIInChI=1S/C28H22N4O/c1-18-9-2-4-13-21(18)27-29-23(17-20-12-8-11-19-10-3-5-14-22(19)20)26(33)25-28(31-27)30-24-15-6-7-16-32(24)25/h2-16,23H,17H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeySWZILFGGZYPJSH-QHCPKHFHSA-N
MW430.51 g/mol
LogP5.46
Rot. Bonds3

About (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one

(13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one (PubChem CID 118730846) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one.

Molecular Properties

Compound Name(13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
PubChem CID118730846
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name(13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one
SMILESCc1ccccc1C1=N[C@@H](Cc2cccc3ccccc23)C(=O)c2c(nc3ccccn23)N1
InChIInChI=1S/C28H22N4O/c1-18-9-2-4-13-21(18)27-29-23(17-20-12-8-11-19-10-3-5-14-22(19)20)26(33)25-28(31-27)30-24-15-6-7-16-32(24)25/h2-16,23H,17H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeySWZILFGGZYPJSH-QHCPKHFHSA-N
XLogP5.46
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The IUPAC name of (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one (CID 118730846) is (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one.
What is the SMILES notation for (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The canonical SMILES for (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one is Cc1ccccc1C1=N[C@@H](Cc2cccc3ccccc23)C(=O)c2c(nc3ccccn23)N1.
What is the InChIKey of (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
The InChIKey is SWZILFGGZYPJSH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22N4O/c1-18-9-2-4-13-21(18)27-29-23(17-20-12-8-11-19-10-3-5-14-22(19)20)26(33)25-28(31-27)30-24-15-6-7-16-32(24)25/h2-16,23H,17H2,1H3,(H,29,31)/t23-/m0/s1.
What are the key properties of (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one?
(13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one has a molecular weight of 430.51 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-11-(2-methylphenyl)-13-(naphthalen-1-ylmethyl)-2,8,10,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7,11-pentaen-14-one is sourced from PubChem (CID 118730846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).