1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane

C17H28N4 — CID 56863949

IUPAC1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane
SMILESCc1ccc(N2CCCN(CC3CC3)C(C(C)C)C2)nn1
InChIInChI=1S/C17H28N4/c1-13(2)16-12-21(17-8-5-14(3)18-19-17)10-4-9-20(16)11-15-6-7-15/h5,8,13,15-16H,4,6-7,9-12H2,1-3H3
InChIKeyFLLHJUNGTRFGRA-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.73
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane

1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane (PubChem CID 56863949) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane
PubChem CID56863949
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane
SMILESCc1ccc(N2CCCN(CC3CC3)C(C(C)C)C2)nn1
InChIInChI=1S/C17H28N4/c1-13(2)16-12-21(17-8-5-14(3)18-19-17)10-4-9-20(16)11-15-6-7-15/h5,8,13,15-16H,4,6-7,9-12H2,1-3H3
InChIKeyFLLHJUNGTRFGRA-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane (CID 56863949) is 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane is Cc1ccc(N2CCCN(CC3CC3)C(C(C)C)C2)nn1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane?
The InChIKey is FLLHJUNGTRFGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-13(2)16-12-21(17-8-5-14(3)18-19-17)10-4-9-20(16)11-15-6-7-15/h5,8,13,15-16H,4,6-7,9-12H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane?
1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane has a molecular weight of 288.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 56863949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).