1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one

C20H28N4O — CID 95751410

IUPAC1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one
SMILESCc1ccc2c(cnn2CCC(=O)N2CCCN(CC3CC3)CC2)c1
InChIInChI=1S/C20H28N4O/c1-16-3-6-19-18(13-16)14-21-24(19)10-7-20(25)23-9-2-8-22(11-12-23)15-17-4-5-17/h3,6,13-14,17H,2,4-5,7-12,15H2,1H3
InChIKeyJBPBCIJOWKXCEU-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one

1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one (PubChem CID 95751410) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one
PubChem CID95751410
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one
SMILESCc1ccc2c(cnn2CCC(=O)N2CCCN(CC3CC3)CC2)c1
InChIInChI=1S/C20H28N4O/c1-16-3-6-19-18(13-16)14-21-24(19)10-7-20(25)23-9-2-8-22(11-12-23)15-17-4-5-17/h3,6,13-14,17H,2,4-5,7-12,15H2,1H3
InChIKeyJBPBCIJOWKXCEU-UHFFFAOYSA-N
XLogP2.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloroindazol-1-yl)-1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 95751470
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(5-methylindazol-1-yl)propan-1-one
CID 95754598
(3S)-N-cyclopropyl-1-[3-(5-methylindazol-1-yl)propanoyl]piperidine-3-carboxamide
CID 100815599
1-(2,6-dimethylmorpholin-4-yl)-3-(6-methylindazol-1-yl)propan-1-one
CID 75767368
3-(5-methylindazol-1-yl)-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
CID 91957995
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95750139
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749924
[4-(cyclopropylmethyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 61062640
3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 55956609
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 110259297
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 91960246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one (CID 95751410) is 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one is Cc1ccc2c(cnn2CCC(=O)N2CCCN(CC3CC3)CC2)c1.
What is the InChIKey of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one?
The InChIKey is JBPBCIJOWKXCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16-3-6-19-18(13-16)14-21-24(19)10-7-20(25)23-9-2-8-22(11-12-23)15-17-4-5-17/h3,6,13-14,17H,2,4-5,7-12,15H2,1H3.
What are the key properties of 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one?
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one is sourced from PubChem (CID 95751410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).