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

C31H23N5O5 — CID 69230501

IUPAC2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(-c4ccc5cc(CC(N)=O)ccc5n4)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H23N5O5/c1-41-29-16-19(6-11-28(29)36(39)40)18-3-7-22-26(14-18)34-27-15-21(5-10-25(27)35-31(22)38)24-9-4-20-12-17(13-30(32)37)2-8-23(20)33-24/h2-12,14-16,34H,13H2,1H3,(H2,32,37)(H,35,38)
InChIKeyATJKGHXEXOJDRN-UHFFFAOYSA-N
MW545.56 g/mol
LogP5.82
Rot. Bonds6

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

2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide (PubChem CID 69230501) has the molecular formula C31H23N5O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide
PubChem CID69230501
Molecular FormulaC31H23N5O5
Molecular Weight545.56 g/mol
Exact Mass545.17
IUPAC Name2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(-c4ccc5cc(CC(N)=O)ccc5n4)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H23N5O5/c1-41-29-16-19(6-11-28(29)36(39)40)18-3-7-22-26(14-18)34-27-15-21(5-10-25(27)35-31(22)38)24-9-4-20-12-17(13-30(32)37)2-8-23(20)33-24/h2-12,14-16,34H,13H2,1H3,(H2,32,37)(H,35,38)
InChIKeyATJKGHXEXOJDRN-UHFFFAOYSA-N
XLogP5.82
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide?
The IUPAC name of 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide (CID 69230501) is 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide.
What is the SMILES notation for 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide?
The canonical SMILES for 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide is COc1cc(-c2ccc3c(c2)Nc2cc(-c4ccc5cc(CC(N)=O)ccc5n4)ccc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide?
The InChIKey is ATJKGHXEXOJDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O5/c1-41-29-16-19(6-11-28(29)36(39)40)18-3-7-22-26(14-18)34-27-15-21(5-10-25(27)35-31(22)38)24-9-4-20-12-17(13-30(32)37)2-8-23(20)33-24/h2-12,14-16,34H,13H2,1H3,(H2,32,37)(H,35,38).
What are the key properties of 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide?
2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide has a molecular weight of 545.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide is sourced from PubChem (CID 69230501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).