[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone

C20H24N4O — CID 97006519

IUPAC[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
SMILESCc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)nn1
InChIInChI=1S/C20H24N4O/c1-15-8-9-19(22-21-15)23-10-5-11-24(13-12-23)20(25)18-14-17(18)16-6-3-2-4-7-16/h2-4,6-9,17-18H,5,10-14H2,1H3/t17-,18-/m1/s1
InChIKeyBUTMPDLHMQPJJH-QZTJIDSGSA-N
MW336.44 g/mol
LogP2.63
Rot. Bonds3

About [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone

[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone (PubChem CID 97006519) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
PubChem CID97006519
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
SMILESCc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)nn1
InChIInChI=1S/C20H24N4O/c1-15-8-9-19(22-21-15)23-10-5-11-24(13-12-23)20(25)18-14-17(18)16-6-3-2-4-7-16/h2-4,6-9,17-18H,5,10-14H2,1H3/t17-,18-/m1/s1
InChIKeyBUTMPDLHMQPJJH-QZTJIDSGSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone with MolForge

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Related Compounds

2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
cyclopropyl-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 110727399
2-[4-(2-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 56820036
6-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66849323
(2-phenylcyclopropyl)-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110420007
[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone
CID 97071157
[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 100620299
2-amino-4-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136988385
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
(2-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56819702
[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 5073556

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone (CID 97006519) is [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone is Cc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)nn1.
What is the InChIKey of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is BUTMPDLHMQPJJH-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-8-9-19(22-21-15)23-10-5-11-24(13-12-23)20(25)18-14-17(18)16-6-3-2-4-7-16/h2-4,6-9,17-18H,5,10-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 336.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 97006519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).