(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C32H27ClFNO2 — CID 7869920

IUPAC(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C32H27ClFNO2/c1-32(2)16-23-29-22-7-4-3-6-19(22)12-15-27(29)35-31(30(23)28(36)17-32)20-10-13-21(14-11-20)37-18-24-25(33)8-5-9-26(24)34/h3-15,31,35H,16-18H2,1-2H3/t31-/m0/s1
InChIKeyOWAHOZWZWWNJAL-HKBQPEDESA-N
MW512.02 g/mol
LogP8.52
Rot. Bonds4

About (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 7869920) has the molecular formula C32H27ClFNO2 and a molecular weight of 512.02 g/mol. Its IUPAC name is (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID7869920
Molecular FormulaC32H27ClFNO2
Molecular Weight512.02 g/mol
Exact Mass511.17
IUPAC Name(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C32H27ClFNO2/c1-32(2)16-23-29-22-7-4-3-6-19(22)12-15-27(29)35-31(30(23)28(36)17-32)20-10-13-21(14-11-20)37-18-24-25(33)8-5-9-26(24)34/h3-15,31,35H,16-18H2,1-2H3/t31-/m0/s1
InChIKeyOWAHOZWZWWNJAL-HKBQPEDESA-N
XLogP8.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695495
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3118216
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 7869920) is (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is OWAHOZWZWWNJAL-HKBQPEDESA-N. The full InChI is InChI=1S/C32H27ClFNO2/c1-32(2)16-23-29-22-7-4-3-6-19(22)12-15-27(29)35-31(30(23)28(36)17-32)20-10-13-21(14-11-20)37-18-24-25(33)8-5-9-26(24)34/h3-15,31,35H,16-18H2,1-2H3/t31-/m0/s1.
What are the key properties of (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 512.02 g/mol, XLogP of 8.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 7869920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).