11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C22H18N6O — CID 90408006

IUPAC11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(Cc1ccccc1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C22H18N6O/c1-27(14-15-8-4-2-5-9-15)22-23-12-17-19-18(13-24-26-19)21(29)28(20(17)25-22)16-10-6-3-7-11-16/h2-13H,14H2,1H3,(H,24,26)
InChIKeyMDBHKCIGBWQUHQ-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.29
Rot. Bonds4

About 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408006) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408006
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(Cc1ccccc1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C22H18N6O/c1-27(14-15-8-4-2-5-9-15)22-23-12-17-19-18(13-24-26-19)21(29)28(20(17)25-22)16-10-6-3-7-11-16/h2-13H,14H2,1H3,(H,24,26)
InChIKeyMDBHKCIGBWQUHQ-UHFFFAOYSA-N
XLogP3.29
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408931
11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408544
8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408515
11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123889651
11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90451296
8-phenyl-11-piperidin-1-yl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407945
11-(2-hydroxyethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408420
11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407704
11-[(3-chlorophenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407772
11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408378
11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407739

Frequently Asked Questions

What is the IUPAC name of 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408006) is 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(Cc1ccccc1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is MDBHKCIGBWQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-27(14-15-8-4-2-5-9-15)22-23-12-17-19-18(13-24-26-19)21(29)28(20(17)25-22)16-10-6-3-7-11-16/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 382.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).