8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine

C20H18ClFN4 — CID 134806667

IUPAC8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
SMILESFc1ccc(-c2cc3c(cn2)CN(Cc2ccncc2)CCN3)cc1Cl
InChIInChI=1S/C20H18ClFN4/c21-17-9-15(1-2-18(17)22)19-10-20-16(11-25-19)13-26(8-7-24-20)12-14-3-5-23-6-4-14/h1-6,9-11,24H,7-8,12-13H2
InChIKeyQPYMMGFQXRZRPA-UHFFFAOYSA-N
MW368.84 g/mol
LogP4.36
Rot. Bonds3

About 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine

8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine (PubChem CID 134806667) has the molecular formula C20H18ClFN4 and a molecular weight of 368.84 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
PubChem CID134806667
Molecular FormulaC20H18ClFN4
Molecular Weight368.84 g/mol
Exact Mass368.12
IUPAC Name8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
SMILESFc1ccc(-c2cc3c(cn2)CN(Cc2ccncc2)CCN3)cc1Cl
InChIInChI=1S/C20H18ClFN4/c21-17-9-15(1-2-18(17)22)19-10-20-16(11-25-19)13-26(8-7-24-20)12-14-3-5-23-6-4-14/h1-6,9-11,24H,7-8,12-13H2
InChIKeyQPYMMGFQXRZRPA-UHFFFAOYSA-N
XLogP4.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5255691
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CID 9947937
n4-[3-(4-{3-(Isobutylamino)propyl}piperazino)propyl]-7-chloroquinolin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine (CID 134806667) is 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine is Fc1ccc(-c2cc3c(cn2)CN(Cc2ccncc2)CCN3)cc1Cl.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The InChIKey is QPYMMGFQXRZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4/c21-17-9-15(1-2-18(17)22)19-10-20-16(11-25-19)13-26(8-7-24-20)12-14-3-5-23-6-4-14/h1-6,9-11,24H,7-8,12-13H2.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine has a molecular weight of 368.84 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine is sourced from PubChem (CID 134806667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).