5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide

C33H32N4O5 — CID 69219290

IUPAC5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide
SMILESCOc1ccc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c(C(N)=O)c1
InChIInChI=1S/C33H32N4O5/c1-40-25-8-10-26(28(20-25)32(34)38)22-3-9-27-30(19-22)35-29-11-2-21(18-31(29)36-33(27)39)12-15-42-24-6-4-23(5-7-24)37-13-16-41-17-14-37/h2-11,18-20,35H,12-17H2,1H3,(H2,34,38)(H,36,39)
InChIKeyZOVSCPBAPPDNRN-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.23
Rot. Bonds8

About 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide

5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide (PubChem CID 69219290) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide.

Molecular Properties

Compound Name5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide
PubChem CID69219290
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide
SMILESCOc1ccc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c(C(N)=O)c1
InChIInChI=1S/C33H32N4O5/c1-40-25-8-10-26(28(20-25)32(34)38)22-3-9-27-30(19-22)35-29-11-2-21(18-31(29)36-33(27)39)12-15-42-24-6-4-23(5-7-24)37-13-16-41-17-14-37/h2-11,18-20,35H,12-17H2,1H3,(H2,34,38)(H,36,39)
InChIKeyZOVSCPBAPPDNRN-UHFFFAOYSA-N
XLogP5.23
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide?
The IUPAC name of 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide (CID 69219290) is 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide.
What is the SMILES notation for 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide?
The canonical SMILES for 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide is COc1ccc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c(C(N)=O)c1.
What is the InChIKey of 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide?
The InChIKey is ZOVSCPBAPPDNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-40-25-8-10-26(28(20-25)32(34)38)22-3-9-27-30(19-22)35-29-11-2-21(18-31(29)36-33(27)39)12-15-42-24-6-4-23(5-7-24)37-13-16-41-17-14-37/h2-11,18-20,35H,12-17H2,1H3,(H2,34,38)(H,36,39).
What are the key properties of 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide?
5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide has a molecular weight of 564.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-[2-(4-morpholin-4-ylphenoxy)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]benzamide is sourced from PubChem (CID 69219290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).