(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline

C20H22N2O3S — CID 22865073

IUPAC(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline
SMILESC[C@]12CCC(=O)N[C@@H]1CCc1cc(-c3ccc(NS(=O)O)cc3)ccc12
InChIInChI=1S/C20H22N2O3S/c1-20-11-10-19(23)21-18(20)9-5-15-12-14(4-8-17(15)20)13-2-6-16(7-3-13)22-26(24)25/h2-4,6-8,12,18,22H,5,9-11H2,1H3,(H,21,23)(H,24,25)/t18-,20-/m1/s1
InChIKeyHOEZYTBKVFLMAJ-UYAOXDASSA-N
MW370.47 g/mol
LogP3.38
Rot. Bonds3

About (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline

(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline (PubChem CID 22865073) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline.

Molecular Properties

Compound Name(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline
PubChem CID22865073
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline
SMILESC[C@]12CCC(=O)N[C@@H]1CCc1cc(-c3ccc(NS(=O)O)cc3)ccc12
InChIInChI=1S/C20H22N2O3S/c1-20-11-10-19(23)21-18(20)9-5-15-12-14(4-8-17(15)20)13-2-6-16(7-3-13)22-26(24)25/h2-4,6-8,12,18,22H,5,9-11H2,1H3,(H,21,23)(H,24,25)/t18-,20-/m1/s1
InChIKeyHOEZYTBKVFLMAJ-UYAOXDASSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline with MolForge

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Launch Full Analysis

Related Compounds

(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 11119935
(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 10911920
(4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54218849
(10bR)-4,10b-dimethyl-8-(2-methylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one;(10bR)-10b-methyl-8-(2-methylphenyl)-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54560375
(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54090077
(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54549950
(10bR)-8-(6-hydroxynaphthalen-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54265932
(10bR)-8-(3-aminophenyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54132714
(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one
CID 22859132
(4aR,10bR)-4,10b-dimethyl-8-pyridin-3-yl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54288381
(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54521532
2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine
CID 91213775

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline?
The IUPAC name of (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline (CID 22865073) is (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline.
What is the SMILES notation for (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline?
The canonical SMILES for (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline is C[C@]12CCC(=O)N[C@@H]1CCc1cc(-c3ccc(NS(=O)O)cc3)ccc12.
What is the InChIKey of (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline?
The InChIKey is HOEZYTBKVFLMAJ-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-20-11-10-19(23)21-18(20)9-5-15-12-14(4-8-17(15)20)13-2-6-16(7-3-13)22-26(24)25/h2-4,6-8,12,18,22H,5,9-11H2,1H3,(H,21,23)(H,24,25)/t18-,20-/m1/s1.
What are the key properties of (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline?
(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline has a molecular weight of 370.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline is sourced from PubChem (CID 22865073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).