(1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione

C21H19ClFN3O3S — CID 99736888

IUPAC(1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)c(Cl)c3)[C@@]3(CCCCC[C@@H]13)O2
InChIInChI=1S/C21H19ClFN3O3S/c22-16-11-12(5-7-17(16)23)25-20(30)24-19-14-10-13(26(27)28)6-8-18(14)29-21(25)9-3-1-2-4-15(19)21/h5-8,10-11,15,19H,1-4,9H2,(H,24,30)/t15-,19+,21-/m0/s1
InChIKeyQBVALEPKSVSGLK-DLVCFXQMSA-N
MW447.92 g/mol
LogP5.49
Rot. Bonds2

About (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione

(1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione (PubChem CID 99736888) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione.

Molecular Properties

Compound Name(1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione
PubChem CID99736888
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name(1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)c(Cl)c3)[C@@]3(CCCCC[C@@H]13)O2
InChIInChI=1S/C21H19ClFN3O3S/c22-16-11-12(5-7-17(16)23)25-20(30)24-19-14-10-13(26(27)28)6-8-18(14)29-21(25)9-3-1-2-4-15(19)21/h5-8,10-11,15,19H,1-4,9H2,(H,24,30)/t15-,19+,21-/m0/s1
InChIKeyQBVALEPKSVSGLK-DLVCFXQMSA-N
XLogP5.49
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S,10S)-6-nitro-16-phenyl-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione
CID 99736885
(1S,9R,13R)-10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50904347
(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045427
ethyl (1R,9S,13S)-10-(4-fluorophenyl)-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045191
10-(4-chlorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4193246
(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98148662
(1R,9S,13S)-10-(2,3-dimethylphenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 100892099
(1R,9R)-10-(4-fluorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 866729
10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 71821201
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
CID 129405569
9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 3374255
9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50927845

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione?
The IUPAC name of (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione (CID 99736888) is (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione.
What is the SMILES notation for (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione?
The canonical SMILES for (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione is O=[N+]([O-])c1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)c(Cl)c3)[C@@]3(CCCCC[C@@H]13)O2.
What is the InChIKey of (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione?
The InChIKey is QBVALEPKSVSGLK-DLVCFXQMSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c22-16-11-12(5-7-17(16)23)25-20(30)24-19-14-10-13(26(27)28)6-8-18(14)29-21(25)9-3-1-2-4-15(19)21/h5-8,10-11,15,19H,1-4,9H2,(H,24,30)/t15-,19+,21-/m0/s1.
What are the key properties of (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione?
(1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione has a molecular weight of 447.92 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-16-(3-chloro-4-fluorophenyl)-6-nitro-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione is sourced from PubChem (CID 99736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).