2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C14H18N6O2 — CID 154770494

IUPAC2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1nnc(NC(=O)N2Cc3ccccc3OC(C)(C)C2)n1
InChIInChI=1S/C14H18N6O2/c1-14(2)9-20(8-10-6-4-5-7-11(10)22-14)13(21)15-12-16-18-19(3)17-12/h4-7H,8-9H2,1-3H3,(H,15,17,21)
InChIKeyBMDLRFHHDMJMJV-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.42
Rot. Bonds1

About 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 154770494) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID154770494
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1nnc(NC(=O)N2Cc3ccccc3OC(C)(C)C2)n1
InChIInChI=1S/C14H18N6O2/c1-14(2)9-20(8-10-6-4-5-7-11(10)22-14)13(21)15-12-16-18-19(3)17-12/h4-7H,8-9H2,1-3H3,(H,15,17,21)
InChIKeyBMDLRFHHDMJMJV-UHFFFAOYSA-N
XLogP1.42
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167974069
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323
2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154838768
2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128834459
8-methoxy-2,2-dimethyl-N-pyrazolo[1,5-a]pyridin-2-yl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238247
N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
CID 166281345
8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167841596
N-(2-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162
N-(5-ethyl-1-methylpyrazol-3-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238255
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238172

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 154770494) is 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is Cn1nnc(NC(=O)N2Cc3ccccc3OC(C)(C)C2)n1.
What is the InChIKey of 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is BMDLRFHHDMJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-14(2)9-20(8-10-6-4-5-7-11(10)22-14)13(21)15-12-16-18-19(3)17-12/h4-7H,8-9H2,1-3H3,(H,15,17,21).
What are the key properties of 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 302.34 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 154770494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).