4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline

C22H21N5O — CID 135465324

IUPAC4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccncc1)=N2
InChIInChI=1S/C22H21N5O/c1-27(2)17-6-4-15(5-7-17)21-19-14-18(28-3)8-9-20(19)24-22(26-25-21)16-10-12-23-13-11-16/h4-14H,1-3H3,(H,24,26)
InChIKeyCEADNXDRHGNSNE-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.59
Rot. Bonds4

About 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline

4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline (PubChem CID 135465324) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
PubChem CID135465324
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccncc1)=N2
InChIInChI=1S/C22H21N5O/c1-27(2)17-6-4-15(5-7-17)21-19-14-18(28-3)8-9-20(19)24-22(26-25-21)16-10-12-23-13-11-16/h4-14H,1-3H3,(H,24,26)
InChIKeyCEADNXDRHGNSNE-UHFFFAOYSA-N
XLogP3.59
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425646
4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425699
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425591
4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408278
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline (CID 135465324) is 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline is COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccncc1)=N2.
What is the InChIKey of 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline?
The InChIKey is CEADNXDRHGNSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-27(2)17-6-4-15(5-7-17)21-19-14-18(28-3)8-9-20(19)24-22(26-25-21)16-10-12-23-13-11-16/h4-14H,1-3H3,(H,24,26).
What are the key properties of 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline?
4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline has a molecular weight of 371.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 135465324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).