(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

C25H22ClNO — CID 7032208

IUPAC(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)Nc1ccc3ccccc3c12
InChIInChI=1S/C25H22ClNO/c1-25(2)13-18-23(21(28)14-25)22-16-8-4-3-7-15(16)11-12-20(22)27-24(18)17-9-5-6-10-19(17)26/h3-12,24,27H,13-14H2,1-2H3/t24-/m1/s1
InChIKeyXHILUWWOPIQFQX-XMMPIXPASA-N
MW387.91 g/mol
LogP6.80
Rot. Bonds1

About (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (PubChem CID 7032208) has the molecular formula C25H22ClNO and a molecular weight of 387.91 g/mol. Its IUPAC name is (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.

Molecular Properties

Compound Name(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
PubChem CID7032208
Molecular FormulaC25H22ClNO
Molecular Weight387.91 g/mol
Exact Mass387.14
IUPAC Name(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)Nc1ccc3ccccc3c12
InChIInChI=1S/C25H22ClNO/c1-25(2)13-18-23(21(28)14-25)22-16-8-4-3-7-15(16)11-12-20(22)27-24(18)17-9-5-6-10-19(17)26/h3-12,24,27H,13-14H2,1-2H3/t24-/m1/s1
InChIKeyXHILUWWOPIQFQX-XMMPIXPASA-N
XLogP6.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The IUPAC name of (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (CID 7032208) is (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.
What is the SMILES notation for (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The canonical SMILES for (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)Nc1ccc3ccccc3c12.
What is the InChIKey of (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The InChIKey is XHILUWWOPIQFQX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22ClNO/c1-25(2)13-18-23(21(28)14-25)22-16-8-4-3-7-15(16)11-12-20(22)27-24(18)17-9-5-6-10-19(17)26/h3-12,24,27H,13-14H2,1-2H3/t24-/m1/s1.
What are the key properties of (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one has a molecular weight of 387.91 g/mol, XLogP of 6.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is sourced from PubChem (CID 7032208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).