[2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium

C35H41ClN5O4+ — CID 90059239

IUPAC[2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium
SMILESCc1c(Cl)cccc1OCCCC(=O)N1CCCOc2c(-c3cnn(Cc4cccc(NC(=O)C[N+](C)(C)C)c4)c3)cccc21
InChIInChI=1S/C35H40ClN5O4/c1-25-30(36)13-7-15-32(25)44-18-8-16-34(43)40-17-9-19-45-35-29(12-6-14-31(35)40)27-21-37-39(23-27)22-26-10-5-11-28(20-26)38-33(42)24-41(2,3)4/h5-7,10-15,20-21,23H,8-9,16-19,22,24H2,1-4H3/p+1
InChIKeyUXNMMHNIUJSFSD-UHFFFAOYSA-O
MW631.20 g/mol
LogP6.18
Rot. Bonds11

About [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium

[2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium (PubChem CID 90059239) has the molecular formula C35H41ClN5O4+ and a molecular weight of 631.20 g/mol. Its IUPAC name is [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium
PubChem CID90059239
Molecular FormulaC35H41ClN5O4+
Molecular Weight631.20 g/mol
Exact Mass630.28
IUPAC Name[2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium
SMILESCc1c(Cl)cccc1OCCCC(=O)N1CCCOc2c(-c3cnn(Cc4cccc(NC(=O)C[N+](C)(C)C)c4)c3)cccc21
InChIInChI=1S/C35H40ClN5O4/c1-25-30(36)13-7-15-32(25)44-18-8-16-34(43)40-17-9-19-45-35-29(12-6-14-31(35)40)27-21-37-39(23-27)22-26-10-5-11-28(20-26)38-33(42)24-41(2,3)4/h5-7,10-15,20-21,23H,8-9,16-19,22,24H2,1-4H3/p+1
InChIKeyUXNMMHNIUJSFSD-UHFFFAOYSA-O
XLogP6.18
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.20
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium (CID 90059239) is [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium is Cc1c(Cl)cccc1OCCCC(=O)N1CCCOc2c(-c3cnn(Cc4cccc(NC(=O)C[N+](C)(C)C)c4)c3)cccc21.
What is the InChIKey of [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium?
The InChIKey is UXNMMHNIUJSFSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40ClN5O4/c1-25-30(36)13-7-15-32(25)44-18-8-16-34(43)40-17-9-19-45-35-29(12-6-14-31(35)40)27-21-37-39(23-27)22-26-10-5-11-28(20-26)38-33(42)24-41(2,3)4/h5-7,10-15,20-21,23H,8-9,16-19,22,24H2,1-4H3/p+1.
What are the key properties of [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium?
[2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium has a molecular weight of 631.20 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[4-[5-[4-(3-chloro-2-methylphenoxy)butanoyl]-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 90059239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).