4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine

C25H23ClN4O — CID 3065255

IUPAC4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine
SMILESClc1ccc2nc(CN3CCOCC3)nc3ccccc3[nH]c(-c3ccccc3)c2c1
InChIInChI=1S/C25H23ClN4O/c26-19-10-11-21-20(16-19)25(18-6-2-1-3-7-18)29-23-9-5-4-8-22(23)28-24(27-21)17-30-12-14-31-15-13-30/h1-11,16,29H,12-15,17H2/b25-20-,27-21-,28-24-
InChIKeyJCMHNTAYZRNHLE-DTXDDPKBSA-N
MW430.94 g/mol
LogP5.39
Rot. Bonds3

About 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine

4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine (PubChem CID 3065255) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine
PubChem CID3065255
Molecular FormulaC25H23ClN4O
Molecular Weight430.94 g/mol
Exact Mass430.16
IUPAC Name4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine
SMILESClc1ccc2nc(CN3CCOCC3)nc3ccccc3[nH]c(-c3ccccc3)c2c1
InChIInChI=1S/C25H23ClN4O/c26-19-10-11-21-20(16-19)25(18-6-2-1-3-7-18)29-23-9-5-4-8-22(23)28-24(27-21)17-30-12-14-31-15-13-30/h1-11,16,29H,12-15,17H2/b25-20-,27-21-,28-24-
InChIKeyJCMHNTAYZRNHLE-DTXDDPKBSA-N
XLogP5.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine?
The IUPAC name of 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine (CID 3065255) is 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine.
What is the SMILES notation for 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine?
The canonical SMILES for 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine is Clc1ccc2nc(CN3CCOCC3)nc3ccccc3[nH]c(-c3ccccc3)c2c1.
What is the InChIKey of 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine?
The InChIKey is JCMHNTAYZRNHLE-DTXDDPKBSA-N. The full InChI is InChI=1S/C25H23ClN4O/c26-19-10-11-21-20(16-19)25(18-6-2-1-3-7-18)29-23-9-5-4-8-22(23)28-24(27-21)17-30-12-14-31-15-13-30/h1-11,16,29H,12-15,17H2/b25-20-,27-21-,28-24-.
What are the key properties of 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine?
4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine has a molecular weight of 430.94 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]morpholine is sourced from PubChem (CID 3065255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).