(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one

C23H18N4O5S — CID 102227397

IUPAC(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one
SMILESO=C1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C23H18N4O5S/c28-21-14-20(15-6-10-18(11-7-15)26(29)30)22(16-8-12-19(13-9-16)27(31)32)24-23(33)25(21)17-4-2-1-3-5-17/h1-13,20,22H,14H2,(H,24,33)/t20-,22-/m1/s1
InChIKeyGQFRPSDDEFUDGU-IFMALSPDSA-N
MW462.49 g/mol
LogP4.64
Rot. Bonds5

About (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one

(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one (PubChem CID 102227397) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one.

Molecular Properties

Compound Name(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one
PubChem CID102227397
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one
SMILESO=C1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C23H18N4O5S/c28-21-14-20(15-6-10-18(11-7-15)26(29)30)22(16-8-12-19(13-9-16)27(31)32)24-23(33)25(21)17-4-2-1-3-5-17/h1-13,20,22H,14H2,(H,24,33)/t20-,22-/m1/s1
InChIKeyGQFRPSDDEFUDGU-IFMALSPDSA-N
XLogP4.64
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione
CID 102227392
prop-2-enyl (6R)-4-methyl-6-(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8727766
3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
CID 19163761
(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51345713
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
1-(4-nitrophenyl)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pyrrolidine-2,5-dione
CID 134262870
6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
CID 139037539
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one?
The IUPAC name of (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one (CID 102227397) is (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one.
What is the SMILES notation for (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one?
The canonical SMILES for (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one is O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1c1ccccc1.
What is the InChIKey of (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one?
The InChIKey is GQFRPSDDEFUDGU-IFMALSPDSA-N. The full InChI is InChI=1S/C23H18N4O5S/c28-21-14-20(15-6-10-18(11-7-15)26(29)30)22(16-8-12-19(13-9-16)27(31)32)24-23(33)25(21)17-4-2-1-3-5-17/h1-13,20,22H,14H2,(H,24,33)/t20-,22-/m1/s1.
What are the key properties of (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one?
(6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one has a molecular weight of 462.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6,7-bis(4-nitrophenyl)-3-phenyl-2-sulfanylidene-1,3-diazepan-4-one is sourced from PubChem (CID 102227397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).