2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile

C27H24N2O2 — CID 2172080

IUPAC2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile
SMILESCC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1ccccc1OCC#N
InChIInChI=1S/C27H24N2O2/c1-27(2)15-21-19-12-11-17-7-3-4-8-18(17)25(19)29-26(24(21)22(30)16-27)20-9-5-6-10-23(20)31-14-13-28/h3-12,26,29H,14-16H2,1-2H3/t26-/m0/s1
InChIKeyLRIZBUYJELCSGB-SANMLTNESA-N
MW408.50 g/mol
LogP6.05
Rot. Bonds3

About 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile

2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile (PubChem CID 2172080) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile
PubChem CID2172080
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile
SMILESCC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1ccccc1OCC#N
InChIInChI=1S/C27H24N2O2/c1-27(2)15-21-19-12-11-17-7-3-4-8-18(17)25(19)29-26(24(21)22(30)16-27)20-9-5-6-10-23(20)31-14-13-28/h3-12,26,29H,14-16H2,1-2H3/t26-/m0/s1
InChIKeyLRIZBUYJELCSGB-SANMLTNESA-N
XLogP6.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile with MolForge

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Related Compounds

3-(4-ethoxyphenyl)-3,4-dihydro-2H-benzo[f]chromeno[3,4-c]quinolin-2-one
CID 2868128
3-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[f]chromeno[3,4-c]quinolin-2-one
CID 2868950
5-{4-[(2-fluorobenzyl)oxy]phenyl}-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CID 3902837
5-{4-[(2-fluorobenzyl)oxy]phenyl}-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CID 4241073
5-(2-((2,4-Dichlorophenyl)methoxy)phenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo(a)phenanthridin-4-one
CID 3112012
5-{3-[(2-fluorobenzyl)oxy]phenyl}-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CID 4268761
2,2-dimethyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CID 2868762
2,2-Dimethyl-5-[3-(1,1,2-trifluoropropoxy)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 164950834
3-(2-methoxyphenyl)-3,4-dihydrobenzo[f]quinolin-1(2H)-one
CID 2869986
5-(4-Methoxyphenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CID 619223
5-(4-Ethoxy-phenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 619224
5-(2,4-Dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2844442

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile (CID 2172080) is 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile is CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1ccccc1OCC#N.
What is the InChIKey of 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile?
The InChIKey is LRIZBUYJELCSGB-SANMLTNESA-N. The full InChI is InChI=1S/C27H24N2O2/c1-27(2)15-21-19-12-11-17-7-3-4-8-18(17)25(19)29-26(24(21)22(30)16-27)20-9-5-6-10-23(20)31-14-13-28/h3-12,26,29H,14-16H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile?
2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile has a molecular weight of 408.50 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6S)-9,9-dimethyl-7-oxo-5,6,8,10-tetrahydrobenzo[c]phenanthridin-6-yl]phenoxy]acetonitrile is sourced from PubChem (CID 2172080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).