(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H21N3O5 — CID 1019611

IUPAC(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H21N3O5/c1-22(2)9-15-20(17(26)10-22)21(24-14-6-4-3-5-13(14)23-15)12-7-18-19(30-11-29-18)8-16(12)25(27)28/h3-8,21,23-24H,9-11H2,1-2H3/t21-/m0/s1
InChIKeyCQWWWTPHSRMTIX-NRFANRHFSA-N
MW407.43 g/mol
LogP4.55
Rot. Bonds2

About (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1019611) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1019611
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H21N3O5/c1-22(2)9-15-20(17(26)10-22)21(24-14-6-4-3-5-13(14)23-15)12-7-18-19(30-11-29-18)8-16(12)25(27)28/h3-8,21,23-24H,9-11H2,1-2H3/t21-/m0/s1
InChIKeyCQWWWTPHSRMTIX-NRFANRHFSA-N
XLogP4.55
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3131437
6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2896907
(6R,9R)-9-(4-methylphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264862
(6R)-6-(2-hydroxy-5-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1290512
(6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264398
(6R)-6-(4-hydroxy-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 29383135
methyl (6S,8R,9S)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41106620
methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 6554702
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(9S)-6,6-dimethyl-9-(6-nitro-1,3-benzodioxol-5-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136728747
7,7-dimethyl-4-(2-nitrophenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 69342394
6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 139207906

Frequently Asked Questions

What is the IUPAC name of (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 1019611) is (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CQWWWTPHSRMTIX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-22(2)9-15-20(17(26)10-22)21(24-14-6-4-3-5-13(14)23-15)12-7-18-19(30-11-29-18)8-16(12)25(27)28/h3-8,21,23-24H,9-11H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 407.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1019611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).