(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

C21H21N3O3S — CID 99736885

IUPAC(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
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@]3(CCCCC[C@@H]13)O2
InChIInChI=1S/C21H21N3O3S/c25-24(26)15-10-11-18-16(13-15)19-17-9-5-2-6-12-21(17,27-18)23(20(28)22-19)14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13,17,19H,2,5-6,9,12H2,(H,22,28)/t17-,19+,21-/m0/s1
InChIKeyDGWUBGIHXCKJOO-DSKINZAPSA-N
MW395.48 g/mol
LogP4.70
Rot. Bonds2

About (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

(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 (PubChem CID 99736885) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99736885
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(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
SMILESO=[N+]([O-])c1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@]3(CCCCC[C@@H]13)O2
InChIInChI=1S/C21H21N3O3S/c25-24(26)15-10-11-18-16(13-15)19-17-9-5-2-6-12-21(17,27-18)23(20(28)22-19)14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13,17,19H,2,5-6,9,12H2,(H,22,28)/t17-,19+,21-/m0/s1
InChIKeyDGWUBGIHXCKJOO-DSKINZAPSA-N
XLogP4.70
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.70
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'}

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Related Compounds

(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
(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)-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
(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
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
(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
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
(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
(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
9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50927845
10-(4-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 5060394

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[N+]([O-])c1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3)[C@@]3(CCCCC[C@@H]13)O2.
What is the InChIKey of (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?
The InChIKey is DGWUBGIHXCKJOO-DSKINZAPSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-24(26)15-10-11-18-16(13-15)19-17-9-5-2-6-12-21(17,27-18)23(20(28)22-19)14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13,17,19H,2,5-6,9,12H2,(H,22,28)/t17-,19+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.48 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99736885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).