(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

C23H21N5O4S — CID 69434743

IUPAC(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCC=Cc1nnc(N2N=C(c3ccc([N+](=O)[O-])c(C)c3)c3cc4c(cc3C[C@H]2C)OCO4)s1
InChIInChI=1S/C23H21N5O4S/c1-4-5-21-24-25-23(33-21)27-14(3)9-16-10-19-20(32-12-31-19)11-17(16)22(26-27)15-6-7-18(28(29)30)13(2)8-15/h4-8,10-11,14H,9,12H2,1-3H3/t14-/m1/s1
InChIKeyAIIMHSPFBGSYTF-CQSZACIVSA-N
MW463.52 g/mol
LogP4.72
Rot. Bonds4

About (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (PubChem CID 69434743) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.

Molecular Properties

Compound Name(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
PubChem CID69434743
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCC=Cc1nnc(N2N=C(c3ccc([N+](=O)[O-])c(C)c3)c3cc4c(cc3C[C@H]2C)OCO4)s1
InChIInChI=1S/C23H21N5O4S/c1-4-5-21-24-25-23(33-21)27-14(3)9-16-10-19-20(32-12-31-19)11-17(16)22(26-27)15-6-7-18(28(29)30)13(2)8-15/h4-8,10-11,14H,9,12H2,1-3H3/t14-/m1/s1
InChIKeyAIIMHSPFBGSYTF-CQSZACIVSA-N
XLogP4.72
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate
CID 69436160
1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
CID 68938786
N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
CID 22565456
benzyl 1-(aminomethyl)-5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazol-1-ium-2-carboxylate
CID 172850700
(8S)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
CID 68935231
2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one
CID 22565440
5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
CID 86760092
tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate
CID 69435121
2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 54361534
N-[[(8R)-8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carbothioyl]amino]formamide
CID 87833199
6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene
CID 21350774
1-[(8S)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 15759977

Frequently Asked Questions

What is the IUPAC name of (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The IUPAC name of (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (CID 69434743) is (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.
What is the SMILES notation for (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The canonical SMILES for (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is CC=Cc1nnc(N2N=C(c3ccc([N+](=O)[O-])c(C)c3)c3cc4c(cc3C[C@H]2C)OCO4)s1.
What is the InChIKey of (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The InChIKey is AIIMHSPFBGSYTF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-4-5-21-24-25-23(33-21)27-14(3)9-16-10-19-20(32-12-31-19)11-17(16)22(26-27)15-6-7-18(28(29)30)13(2)8-15/h4-8,10-11,14H,9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine has a molecular weight of 463.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-7-(5-prop-1-enyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is sourced from PubChem (CID 69434743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).