benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate

C23H26N2O4 — CID 163235213

IUPACbenzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESC[C@@H]1C=CCC(NC(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-18-9-8-14-21(24-22(26)28-16-19-10-4-2-5-11-19)15-25(18)23(27)29-17-20-12-6-3-7-13-20/h2-13,18,21H,14-17H2,1H3,(H,24,26)/t18-,21?/m1/s1
InChIKeyIMXZBHFSJRRSLF-ITUIMRKVSA-N
MW394.47 g/mol
LogP4.27
Rot. Bonds5

About benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate

benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 163235213) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID163235213
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESC[C@@H]1C=CCC(NC(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-18-9-8-14-21(24-22(26)28-16-19-10-4-2-5-11-19)15-25(18)23(27)29-17-20-12-6-3-7-13-20/h2-13,18,21H,14-17H2,1H3,(H,24,26)/t18-,21?/m1/s1
InChIKeyIMXZBHFSJRRSLF-ITUIMRKVSA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 163235213) is benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate is C[C@@H]1C=CCC(NC(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is IMXZBHFSJRRSLF-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-18-9-8-14-21(24-22(26)28-16-19-10-4-2-5-11-19)15-25(18)23(27)29-17-20-12-6-3-7-13-20/h2-13,18,21H,14-17H2,1H3,(H,24,26)/t18-,21?/m1/s1.
What are the key properties of benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate?
benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 163235213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).