7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine

C20H16ClN5O — CID 177404599

IUPAC7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine
SMILESCN1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1N/N=C/c1ccco1
InChIInChI=1S/C20H16ClN5O/c1-26-20(24-22-13-16-8-5-11-27-16)23-18-10-9-15(21)12-17(18)19(25-26)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24)/b22-13+
InChIKeyYUOAVVIGNYHZDV-LPYMAVHISA-N
MW377.84 g/mol
LogP4.24
Rot. Bonds3

About 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine

7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine (PubChem CID 177404599) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine.

Molecular Properties

Compound Name7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine
PubChem CID177404599
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine
SMILESCN1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1N/N=C/c1ccco1
InChIInChI=1S/C20H16ClN5O/c1-26-20(24-22-13-16-8-5-11-27-16)23-18-10-9-15(21)12-17(18)19(25-26)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24)/b22-13+
InChIKeyYUOAVVIGNYHZDV-LPYMAVHISA-N
XLogP4.24
TPSA65.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
CID 135461526
N-[6-chloro-3-[(E)-furan-2-ylmethylideneamino]-4-methyliminoquinazolin-2-yl]-2-phenylacetamide
CID 137253733
N-(4-chloro-2-methylphenyl)-N-(2-furylmethylene)amine
CID 831166
7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
CID 135461500
7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
CID 135461531
7-chloro-2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
CID 135471891

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine?
The IUPAC name of 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine (CID 177404599) is 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine.
What is the SMILES notation for 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine?
The canonical SMILES for 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine is CN1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1N/N=C/c1ccco1.
What is the InChIKey of 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine?
The InChIKey is YUOAVVIGNYHZDV-LPYMAVHISA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-26-20(24-22-13-16-8-5-11-27-16)23-18-10-9-15(21)12-17(18)19(25-26)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24)/b22-13+.
What are the key properties of 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine?
7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine has a molecular weight of 377.84 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-furan-2-ylmethylideneamino]-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-amine is sourced from PubChem (CID 177404599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).