benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C19H22N2O3 — CID 165483491

IUPACbenzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCc1cc(CN)cc2c1OCCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H22N2O3/c1-14-9-16(11-20)10-17-12-21(7-8-23-18(14)17)19(22)24-13-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13,20H2,1H3
InChIKeyGBQGCTLRSRGQTJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.98
Rot. Bonds3

About benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 165483491) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID165483491
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namebenzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCc1cc(CN)cc2c1OCCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H22N2O3/c1-14-9-16(11-20)10-17-12-21(7-8-23-18(14)17)19(22)24-13-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13,20H2,1H3
InChIKeyGBQGCTLRSRGQTJ-UHFFFAOYSA-N
XLogP2.98
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165474017
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl aziridine-1-carboxylate;silane
CID 158496499
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 167722559
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 165483491) is benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is Cc1cc(CN)cc2c1OCCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is GBQGCTLRSRGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-9-16(11-20)10-17-12-21(7-8-23-18(14)17)19(22)24-13-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13,20H2,1H3.
What are the key properties of benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 165483491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).