2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C23H21N3O5 — CID 69219496

IUPAC2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(CCCO)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-31-22-13-16(6-9-21(22)26(29)30)15-5-7-17-19(12-15)24-20-11-14(3-2-10-27)4-8-18(20)25-23(17)28/h4-9,11-13,24,27H,2-3,10H2,1H3,(H,25,28)
InChIKeyQZTWKKVQODKMAJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.50
Rot. Bonds6

About 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219496) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219496
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(CCCO)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-31-22-13-16(6-9-21(22)26(29)30)15-5-7-17-19(12-15)24-20-11-14(3-2-10-27)4-8-18(20)25-23(17)28/h4-9,11-13,24,27H,2-3,10H2,1H3,(H,25,28)
InChIKeyQZTWKKVQODKMAJ-UHFFFAOYSA-N
XLogP4.50
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
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'}

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Related Compounds

9-(3-methoxy-4-nitrophenyl)-3-(2-oxopropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218447
3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219714
9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218861
3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218192
9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218757
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 10029498
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 69218894
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
CID 10479114
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 69216381
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 154074088
2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide
CID 69230501
3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 69227995

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219496) is 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2cc(CCCO)ccc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is QZTWKKVQODKMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-31-22-13-16(6-9-21(22)26(29)30)15-5-7-17-19(12-15)24-20-11-14(3-2-10-27)4-8-18(20)25-23(17)28/h4-9,11-13,24,27H,2-3,10H2,1H3,(H,25,28).
What are the key properties of 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 419.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).