(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one

C21H18N4O2 — CID 157183036

IUPAC(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one
SMILESCc1c(-c2ccc3c(c2)/C(=C/C2=CN=NC2)C(=O)C3)cnc2c1NCCO2
InChIInChI=1S/C21H18N4O2/c1-12-18(11-23-21-20(12)22-4-5-27-21)14-2-3-15-8-19(26)17(16(15)7-14)6-13-9-24-25-10-13/h2-3,6-7,9,11,22H,4-5,8,10H2,1H3/b17-6-
InChIKeyAOUAOTFDDZAADH-FMQZQXMHSA-N
MW358.40 g/mol
LogP3.72
Rot. Bonds2

About (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one

(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one (PubChem CID 157183036) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one.

Molecular Properties

Compound Name(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one
PubChem CID157183036
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one
SMILESCc1c(-c2ccc3c(c2)/C(=C/C2=CN=NC2)C(=O)C3)cnc2c1NCCO2
InChIInChI=1S/C21H18N4O2/c1-12-18(11-23-21-20(12)22-4-5-27-21)14-2-3-15-8-19(26)17(16(15)7-14)6-13-9-24-25-10-13/h2-3,6-7,9,11,22H,4-5,8,10H2,1H3/b17-6-
InChIKeyAOUAOTFDDZAADH-FMQZQXMHSA-N
XLogP3.72
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one?
The IUPAC name of (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one (CID 157183036) is (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one.
What is the SMILES notation for (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one?
The canonical SMILES for (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one is Cc1c(-c2ccc3c(c2)/C(=C/C2=CN=NC2)C(=O)C3)cnc2c1NCCO2.
What is the InChIKey of (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one?
The InChIKey is AOUAOTFDDZAADH-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-12-18(11-23-21-20(12)22-4-5-27-21)14-2-3-15-8-19(26)17(16(15)7-14)6-13-9-24-25-10-13/h2-3,6-7,9,11,22H,4-5,8,10H2,1H3/b17-6-.
What are the key properties of (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one?
(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one has a molecular weight of 358.40 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(3H-pyrazol-4-ylmethylidene)-1H-inden-2-one is sourced from PubChem (CID 157183036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).