[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone

C19H23N5O2 — CID 91888232

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C19H23N5O2/c1-13-16(14(2)26-22-13)12-23-8-5-9-24(11-10-23)19(25)18-15-6-3-4-7-17(15)20-21-18/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,21)
InChIKeyIWQRSAPHABQUDJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.52
Rot. Bonds3

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 91888232) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID91888232
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C19H23N5O2/c1-13-16(14(2)26-22-13)12-23-8-5-9-24(11-10-23)19(25)18-15-6-3-4-7-17(15)20-21-18/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,21)
InChIKeyIWQRSAPHABQUDJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone (CID 91888232) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone is Cc1noc(C)c1CN1CCCN(C(=O)c2n[nH]c3ccccc23)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is IWQRSAPHABQUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13-16(14(2)26-22-13)12-23-8-5-9-24(11-10-23)19(25)18-15-6-3-4-7-17(15)20-21-18/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,21).
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 353.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 91888232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).