(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile

C24H22N4O — CID 67990345

IUPAC(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@@H]12
InChIInChI=1S/C24H22N4O/c1-23(2)19-10-9-16-13-26-22-18(15-7-5-4-6-8-15)14-27-28(22)20(16)24(19,3)11-17(12-25)21(23)29/h4-8,11,13-14,19H,9-10H2,1-3H3/t19-,24-/m0/s1
InChIKeyGADIZBIEZMICTC-CYFREDJKSA-N
MW382.47 g/mol
LogP4.28
Rot. Bonds1

About (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile

(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile (PubChem CID 67990345) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile.

Molecular Properties

Compound Name(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
PubChem CID67990345
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@@H]12
InChIInChI=1S/C24H22N4O/c1-23(2)19-10-9-16-13-26-22-18(15-7-5-4-6-8-15)14-27-28(22)20(16)24(19,3)11-17(12-25)21(23)29/h4-8,11,13-14,19H,9-10H2,1-3H3/t19-,24-/m0/s1
InChIKeyGADIZBIEZMICTC-CYFREDJKSA-N
XLogP4.28
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile with MolForge

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Related Compounds

(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131792
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-dipyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131939
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131962
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502798
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502849
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502872
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502909
(6aR,7R,10aS)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 156016958

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
The IUPAC name of (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile (CID 67990345) is (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile.
What is the SMILES notation for (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
The canonical SMILES for (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@@H]12.
What is the InChIKey of (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
The InChIKey is GADIZBIEZMICTC-CYFREDJKSA-N. The full InChI is InChI=1S/C24H22N4O/c1-23(2)19-10-9-16-13-26-22-18(15-7-5-4-6-8-15)14-27-28(22)20(16)24(19,3)11-17(12-25)21(23)29/h4-8,11,13-14,19H,9-10H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile has a molecular weight of 382.47 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile is sourced from PubChem (CID 67990345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).