7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

C19H19ClN5O2+ — CID 163463931

IUPAC7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
SMILESC[n+]1cc(NC(=O)N2CCCOc3ccc(-c4cccc(Cl)c4)nc32)c[nH]1
InChIInChI=1S/C19H18ClN5O2/c1-24-12-15(11-21-24)22-19(26)25-8-3-9-27-17-7-6-16(23-18(17)25)13-4-2-5-14(20)10-13/h2,4-7,10-12H,3,8-9H2,1H3,(H,22,26)/p+1
InChIKeyBQXQMGFDVZREQV-UHFFFAOYSA-O
MW384.85 g/mol
LogP3.38
Rot. Bonds2

About 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (PubChem CID 163463931) has the molecular formula C19H19ClN5O2+ and a molecular weight of 384.85 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
PubChem CID163463931
Molecular FormulaC19H19ClN5O2+
Molecular Weight384.85 g/mol
Exact Mass384.12
IUPAC Name7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
SMILESC[n+]1cc(NC(=O)N2CCCOc3ccc(-c4cccc(Cl)c4)nc32)c[nH]1
InChIInChI=1S/C19H18ClN5O2/c1-24-12-15(11-21-24)22-19(26)25-8-3-9-27-17-7-6-16(23-18(17)25)13-4-2-5-14(20)10-13/h2,4-7,10-12H,3,8-9H2,1H3,(H,22,26)/p+1
InChIKeyBQXQMGFDVZREQV-UHFFFAOYSA-O
XLogP3.38
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The IUPAC name of 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (CID 163463931) is 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is C[n+]1cc(NC(=O)N2CCCOc3ccc(-c4cccc(Cl)c4)nc32)c[nH]1.
What is the InChIKey of 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The InChIKey is BQXQMGFDVZREQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN5O2/c1-24-12-15(11-21-24)22-19(26)25-8-3-9-27-17-7-6-16(23-18(17)25)13-4-2-5-14(20)10-13/h2,4-7,10-12H,3,8-9H2,1H3,(H,22,26)/p+1.
What are the key properties of 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide has a molecular weight of 384.85 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-(2-methyl-1H-pyrazol-2-ium-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 163463931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).