ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one

C18H20N3OP — CID 123693279

IUPACethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one
SMILESCC.Cc1ccc(-c2nc3cccc4n3c2CN(P)C4=O)cc1
InChIInChI=1S/C16H14N3OP.C2H6/c1-10-5-7-11(8-6-10)15-13-9-18(21)16(20)12-3-2-4-14(17-15)19(12)13;1-2/h2-8H,9,21H2,1H3;1-2H3
InChIKeyVRJNIZSCULZAPV-UHFFFAOYSA-N
MW325.35 g/mol
LogP4.08
Rot. Bonds1

About ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one

ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one (PubChem CID 123693279) has the molecular formula C18H20N3OP and a molecular weight of 325.35 g/mol. Its IUPAC name is ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one.

Molecular Properties

Compound Nameethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one
PubChem CID123693279
Molecular FormulaC18H20N3OP
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Nameethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one
SMILESCC.Cc1ccc(-c2nc3cccc4n3c2CN(P)C4=O)cc1
InChIInChI=1S/C16H14N3OP.C2H6/c1-10-5-7-11(8-6-10)15-13-9-18(21)16(20)12-3-2-4-14(17-15)19(12)13;1-2/h2-8H,9,21H2,1H3;1-2H3
InChIKeyVRJNIZSCULZAPV-UHFFFAOYSA-N
XLogP4.08
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one
CID 58168675
[5-chloro-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methanamine
CID 82342842
4-[6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-3-yl]benzonitrile
CID 68640530
(E)-3-[5-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195853
5-methyl-N,2-bis(4-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 3515709
2-(4-chlorophenyl)-5-methyl-N-(4-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 7338705
3-(chloromethyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridine
CID 39126150
5-methyl-2-(4-methylsulfonylphenyl)-N-phenylimidazo[1,2-a]pyridin-3-amine
CID 167713578
ethane;5-(4-methylphenyl)imidazo[1,2-a]pyridine
CID 142047032
7-methyl-2-(4-methylphenyl)-3-nitrosoimidazo[1,2-a]pyridine
CID 44726067
17,18-bis(4-methylphenyl)-16,19-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
CID 102131833
3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one
CID 20666403

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one?
The IUPAC name of ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one (CID 123693279) is ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one.
What is the SMILES notation for ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one?
The canonical SMILES for ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one is CC.Cc1ccc(-c2nc3cccc4n3c2CN(P)C4=O)cc1.
What is the InChIKey of ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one?
The InChIKey is VRJNIZSCULZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3OP.C2H6/c1-10-5-7-11(8-6-10)15-13-9-18(21)16(20)12-3-2-4-14(17-15)19(12)13;1-2/h2-8H,9,21H2,1H3;1-2H3.
What are the key properties of ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one?
ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one has a molecular weight of 325.35 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one is sourced from PubChem (CID 123693279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).