1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone

C17H21N5O — CID 95751417

IUPAC1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1nnc2ccccc2n1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C17H21N5O/c23-17(16-18-14-4-1-2-5-15(14)19-20-16)22-9-3-8-21(10-11-22)12-13-6-7-13/h1-2,4-5,13H,3,6-12H2
InChIKeyBRCWWCHPTGTETM-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.58
Rot. Bonds3

About 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone

1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 95751417) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID95751417
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1nnc2ccccc2n1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C17H21N5O/c23-17(16-18-14-4-1-2-5-15(14)19-20-16)22-9-3-8-21(10-11-22)12-13-6-7-13/h1-2,4-5,13H,3,6-12H2
InChIKeyBRCWWCHPTGTETM-UHFFFAOYSA-N
XLogP1.58
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone (CID 95751417) is 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1nnc2ccccc2n1)N1CCCN(CC2CC2)CC1.
What is the InChIKey of 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BRCWWCHPTGTETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c23-17(16-18-14-4-1-2-5-15(14)19-20-16)22-9-3-8-21(10-11-22)12-13-6-7-13/h1-2,4-5,13H,3,6-12H2.
What are the key properties of 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 311.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-benzotriazin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95751417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).