3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C20H16ClN3O2 — CID 69217022

IUPAC3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)ccc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-26-19-9-12(3-6-15(19)21)11-2-5-14-17(8-11)23-16-7-4-13(22)10-18(16)24-20(14)25/h2-10,23H,22H2,1H3,(H,24,25)
InChIKeyDNRLHRNFCRWIDM-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.91
Rot. Bonds2

About 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69217022) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69217022
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)ccc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-26-19-9-12(3-6-15(19)21)11-2-5-14-17(8-11)23-16-7-4-13(22)10-18(16)24-20(14)25/h2-10,23H,22H2,1H3,(H,24,25)
InChIKeyDNRLHRNFCRWIDM-UHFFFAOYSA-N
XLogP4.91
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69217022) is 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)ccc1Cl.
What is the InChIKey of 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is DNRLHRNFCRWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-26-19-9-12(3-6-15(19)21)11-2-5-14-17(8-11)23-16-7-4-13(22)10-18(16)24-20(14)25/h2-10,23H,22H2,1H3,(H,24,25).
What are the key properties of 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 365.82 g/mol, XLogP of 4.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69217022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).