(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione

C23H21ClN4O4S — CID 40986226

IUPAC(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2Cl)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@@H]12
InChIInChI=1S/C23H21ClN4O4S/c24-16-6-3-4-7-18(16)27-21(30)23(20(29)25-22(27)33)13-14-12-15(28(31)32)9-10-17(14)26-11-5-1-2-8-19(23)26/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13H2,(H,25,29,33)/t19-,23-/m1/s1
InChIKeySGHRLOKZQMRVFJ-AUSIDOKSSA-N
MW484.97 g/mol
LogP3.99
Rot. Bonds2

About (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione

(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione (PubChem CID 40986226) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
PubChem CID40986226
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC Name(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2Cl)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@@H]12
InChIInChI=1S/C23H21ClN4O4S/c24-16-6-3-4-7-18(16)27-21(30)23(20(29)25-22(27)33)13-14-12-15(28(31)32)9-10-17(14)26-11-5-1-2-8-19(23)26/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13H2,(H,25,29,33)/t19-,23-/m1/s1
InChIKeySGHRLOKZQMRVFJ-AUSIDOKSSA-N
XLogP3.99
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione with MolForge

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Related Compounds

(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(4aR,5S)-8-nitro-1'-prop-2-enyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 11895216
(4aR,5S)-1'-(3-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40893919
(4aR,5R)-1'-(3-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40893917
(4aR,5S)-8-nitro-1'-propyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 40941117
(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7647221
(4aR,5R)-1'-benzyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40941103
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11921611
(4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 11921603
(6aR)-3-nitrospiro[6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline-6,2'-cyclohexane]-1',3'-dione
CID 41024735
(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40830007

Frequently Asked Questions

What is the IUPAC name of (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione?
The IUPAC name of (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione (CID 40986226) is (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione.
What is the SMILES notation for (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione?
The canonical SMILES for (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione is O=C1NC(=S)N(c2ccccc2Cl)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@@H]12.
What is the InChIKey of (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione?
The InChIKey is SGHRLOKZQMRVFJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c24-16-6-3-4-7-18(16)27-21(30)23(20(29)25-22(27)33)13-14-12-15(28(31)32)9-10-17(14)26-11-5-1-2-8-19(23)26/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13H2,(H,25,29,33)/t19-,23-/m1/s1.
What are the key properties of (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione?
(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione has a molecular weight of 484.97 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione is sourced from PubChem (CID 40986226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).