(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one

C21H17NO2 — CID 789303

IUPAC(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one
SMILESO=C1CCCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccco1
InChIInChI=1S/C21H17NO2/c23-17-8-3-7-15-20(17)19-14-6-2-1-5-13(14)10-11-16(19)22-21(15)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2/t21-/m0/s1
InChIKeyXNWRZLDNZRUACS-NRFANRHFSA-N
MW315.37 g/mol
LogP5.11
Rot. Bonds1

About (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one

(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one (PubChem CID 789303) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one.

Molecular Properties

Compound Name(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one
PubChem CID789303
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one
SMILESO=C1CCCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccco1
InChIInChI=1S/C21H17NO2/c23-17-8-3-7-15-20(17)19-14-6-2-1-5-13(14)10-11-16(19)22-21(15)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2/t21-/m0/s1
InChIKeyXNWRZLDNZRUACS-NRFANRHFSA-N
XLogP5.11
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 792237
5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2921508
(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 7032208
(5R)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352880
(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352878
(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2296161
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853
5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 4219274
1-[(2S,4S)-2-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[h]quinolin-4-yl]pyrrolidin-2-one
CID 139216096
(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine
CID 1103160
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one?
The IUPAC name of (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one (CID 789303) is (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one.
What is the SMILES notation for (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one?
The canonical SMILES for (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one is O=C1CCCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccco1.
What is the InChIKey of (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one?
The InChIKey is XNWRZLDNZRUACS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17NO2/c23-17-8-3-7-15-20(17)19-14-6-2-1-5-13(14)10-11-16(19)22-21(15)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2/t21-/m0/s1.
What are the key properties of (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one?
(5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one has a molecular weight of 315.37 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(furan-2-yl)-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one is sourced from PubChem (CID 789303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).