4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine

C25H25N5O — CID 135413013

IUPAC4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
SMILESCCc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1ccncc1)=N2
InChIInChI=1S/C25H25N5O/c1-2-18-3-8-23-22(17-18)24(28-29-25(27-23)20-9-11-26-12-10-20)19-4-6-21(7-5-19)30-13-15-31-16-14-30/h3-12,17H,2,13-16H2,1H3,(H,27,29)
InChIKeyCTOKHJVMZICUCU-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.91
Rot. Bonds4

About 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine

4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine (PubChem CID 135413013) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
PubChem CID135413013
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
SMILESCCc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1ccncc1)=N2
InChIInChI=1S/C25H25N5O/c1-2-18-3-8-23-22(17-18)24(28-29-25(27-23)20-9-11-26-12-10-20)19-4-6-21(7-5-19)30-13-15-31-16-14-30/h3-12,17H,2,13-16H2,1H3,(H,27,29)
InChIKeyCTOKHJVMZICUCU-UHFFFAOYSA-N
XLogP3.91
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine (CID 135413013) is 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine is CCc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1ccncc1)=N2.
What is the InChIKey of 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
The InChIKey is CTOKHJVMZICUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-2-18-3-8-23-22(17-18)24(28-29-25(27-23)20-9-11-26-12-10-20)19-4-6-21(7-5-19)30-13-15-31-16-14-30/h3-12,17H,2,13-16H2,1H3,(H,27,29).
What are the key properties of 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine?
4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine has a molecular weight of 411.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-ethyl-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine is sourced from PubChem (CID 135413013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).