5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine

C18H18ClN3 — CID 142104075

IUPAC5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine
SMILESCc1ccc(/C=C/C2=NCCN(C)c3cnccc32)cc1Cl
InChIInChI=1S/C18H18ClN3/c1-13-3-4-14(11-16(13)19)5-6-17-15-7-8-20-12-18(15)22(2)10-9-21-17/h3-8,11-12H,9-10H2,1-2H3/b6-5+
InChIKeyGXINYMWNPAWLOB-AATRIKPKSA-N
MW311.82 g/mol
LogP4.00
Rot. Bonds2

About 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine

5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine (PubChem CID 142104075) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine.

Molecular Properties

Compound Name5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine
PubChem CID142104075
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine
SMILESCc1ccc(/C=C/C2=NCCN(C)c3cnccc32)cc1Cl
InChIInChI=1S/C18H18ClN3/c1-13-3-4-14(11-16(13)19)5-6-17-15-7-8-20-12-18(15)22(2)10-9-21-17/h3-8,11-12H,9-10H2,1-2H3/b6-5+
InChIKeyGXINYMWNPAWLOB-AATRIKPKSA-N
XLogP4.00
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine?
The IUPAC name of 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine (CID 142104075) is 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine.
What is the SMILES notation for 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine?
The canonical SMILES for 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine is Cc1ccc(/C=C/C2=NCCN(C)c3cnccc32)cc1Cl.
What is the InChIKey of 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine?
The InChIKey is GXINYMWNPAWLOB-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-13-3-4-14(11-16(13)19)5-6-17-15-7-8-20-12-18(15)22(2)10-9-21-17/h3-8,11-12H,9-10H2,1-2H3/b6-5+.
What are the key properties of 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine?
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine has a molecular weight of 311.82 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1-methyl-2,3-dihydropyrido[3,4-e][1,4]diazepine is sourced from PubChem (CID 142104075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).