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

C25H24N4O5 — CID 69218861

IUPAC9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CN4CCOCC4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O5/c1-33-24-14-18(4-7-23(24)29(31)32)17-3-5-19-21(13-17)26-20-6-2-16(12-22(20)27-25(19)30)15-28-8-10-34-11-9-28/h2-7,12-14,26H,8-11,15H2,1H3,(H,27,30)
InChIKeyQYFZZVOSJFWSSP-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.41
Rot. Bonds5

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

9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69218861) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69218861
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CN4CCOCC4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O5/c1-33-24-14-18(4-7-23(24)29(31)32)17-3-5-19-21(13-17)26-20-6-2-16(12-22(20)27-25(19)30)15-28-8-10-34-11-9-28/h2-7,12-14,26H,8-11,15H2,1H3,(H,27,30)
InChIKeyQYFZZVOSJFWSSP-UHFFFAOYSA-N
XLogP4.41
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69218861) is 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(CN4CCOCC4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is QYFZZVOSJFWSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-33-24-14-18(4-7-23(24)29(31)32)17-3-5-19-21(13-17)26-20-6-2-16(12-22(20)27-25(19)30)15-28-8-10-34-11-9-28/h2-7,12-14,26H,8-11,15H2,1H3,(H,27,30).
What are the key properties of 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 460.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).