2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C28H23N5O5 — CID 69218894

IUPAC2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(CC(=O)NCc4cccnc4)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H23N5O5/c1-38-26-14-20(6-9-25(26)33(36)37)19-5-7-21-23(13-19)31-24-11-17(4-8-22(24)32-28(21)35)12-27(34)30-16-18-3-2-10-29-15-18/h2-11,13-15,31H,12,16H2,1H3,(H,30,34)(H,32,35)
InChIKeyHWTPEKUDNNMGBT-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.83
Rot. Bonds7

About 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 69218894) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID69218894
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(CC(=O)NCc4cccnc4)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H23N5O5/c1-38-26-14-20(6-9-25(26)33(36)37)19-5-7-21-23(13-19)31-24-11-17(4-8-22(24)32-28(21)35)12-27(34)30-16-18-3-2-10-29-15-18/h2-11,13-15,31H,12,16H2,1H3,(H,30,34)(H,32,35)
InChIKeyHWTPEKUDNNMGBT-UHFFFAOYSA-N
XLogP4.83
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
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-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 69227896
9-(3-methoxy-4-nitrophenyl)-3-(2-oxopropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218447
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-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219496
2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide
CID 69230501
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 69216381
3-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218192
N-[3-(3-fluorophenyl)-2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
CID 118072093
N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide
CID 118072104
3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 69227995
2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 59594883
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 69218894) is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1cc(-c2ccc3c(c2)Nc2cc(CC(=O)NCc4cccnc4)ccc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HWTPEKUDNNMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-38-26-14-20(6-9-25(26)33(36)37)19-5-7-21-23(13-19)31-24-11-17(4-8-22(24)32-28(21)35)12-27(34)30-16-18-3-2-10-29-15-18/h2-11,13-15,31H,12,16H2,1H3,(H,30,34)(H,32,35).
What are the key properties of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 509.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 69218894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).