(1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C25H21ClFN3O5S — CID 11918319

IUPAC(1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
InChIInChI=1S/C25H21ClFN3O5S/c1-35-19-11-15(29(31)32)10-16-22-17(24(28-25(16)19)13-6-8-14(27)9-7-13)12-21(23(22)26)36-20-5-3-2-4-18(20)30(33)34/h2-11,17,21-24,28H,12H2,1H3/t17-,21+,22+,23+,24+/m0/s1
InChIKeyCIRAHYIPODMSEK-PDDXABJKSA-N
MW529.98 g/mol
LogP6.69
Rot. Bonds6

About (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 11918319) has the molecular formula C25H21ClFN3O5S and a molecular weight of 529.98 g/mol. Its IUPAC name is (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
PubChem CID11918319
Molecular FormulaC25H21ClFN3O5S
Molecular Weight529.98 g/mol
Exact Mass529.09
IUPAC Name(1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
InChIInChI=1S/C25H21ClFN3O5S/c1-35-19-11-15(29(31)32)10-16-22-17(24(28-25(16)19)13-6-8-14(27)9-7-13)12-21(23(22)26)36-20-5-3-2-4-18(20)30(33)34/h2-11,17,21-24,28H,12H2,1H3/t17-,21+,22+,23+,24+/m0/s1
InChIKeyCIRAHYIPODMSEK-PDDXABJKSA-N
XLogP6.69
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3aR,4R,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 11918337
(1S,2R,3aS,4R,9bS)-4-(4-bromophenyl)-1-chloro-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 11918330
(1S,2R,3aR,4S,9bS)-1-chloro-4-(2-chlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 11918329
1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3120376
(1R,2S,3aR,4S,9bS)-1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 124837006
(1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 124836791
(1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 99649657
(1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98052958
methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
CID 3122743
1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3121356
(1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 51451332
1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3120381

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The IUPAC name of (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 11918319) is (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.
What is the SMILES notation for (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The canonical SMILES for (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21.
What is the InChIKey of (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The InChIKey is CIRAHYIPODMSEK-PDDXABJKSA-N. The full InChI is InChI=1S/C25H21ClFN3O5S/c1-35-19-11-15(29(31)32)10-16-22-17(24(28-25(16)19)13-6-8-14(27)9-7-13)12-21(23(22)26)36-20-5-3-2-4-18(20)30(33)34/h2-11,17,21-24,28H,12H2,1H3/t17-,21+,22+,23+,24+/m0/s1.
What are the key properties of (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
(1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 529.98 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,4S,9bS)-1-chloro-4-(4-fluorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 11918319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).