[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone

C17H26N4O — CID 95525147

IUPAC[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
SMILESCC(C)[C@@H]1CN(C(=O)c2cccnn2)CCCN1CC1CC1
InChIInChI=1S/C17H26N4O/c1-13(2)16-12-21(17(22)15-5-3-8-18-19-15)10-4-9-20(16)11-14-6-7-14/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3/t16-/m0/s1
InChIKeyYLSYABADCDYXGJ-INIZCTEOSA-N
MW302.42 g/mol
LogP2.06
Rot. Bonds4

About [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone (PubChem CID 95525147) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
PubChem CID95525147
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
SMILESCC(C)[C@@H]1CN(C(=O)c2cccnn2)CCCN1CC1CC1
InChIInChI=1S/C17H26N4O/c1-13(2)16-12-21(17(22)15-5-3-8-18-19-15)10-4-9-20(16)11-14-6-7-14/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3/t16-/m0/s1
InChIKeyYLSYABADCDYXGJ-INIZCTEOSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone
CID 95557861
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
[1-(2-aminoethyl)triazol-4-yl]-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879098
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95509772
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone (CID 95525147) is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone is CC(C)[C@@H]1CN(C(=O)c2cccnn2)CCCN1CC1CC1.
What is the InChIKey of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone?
The InChIKey is YLSYABADCDYXGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13(2)16-12-21(17(22)15-5-3-8-18-19-15)10-4-9-20(16)11-14-6-7-14/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone?
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone has a molecular weight of 302.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 95525147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).