tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate

C18H24N2O4 — CID 123223528

IUPACtert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate
SMILESCOc1ccccc1N(C(=O)OC(C)(C)C)[C@H]1CC=CCNC1=O
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20(13-9-5-6-11-15(13)23-4)14-10-7-8-12-19-16(14)21/h5-9,11,14H,10,12H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyMQNRRXKHXNQLFP-AWEZNQCLSA-N
MW332.40 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate

tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate (PubChem CID 123223528) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate
PubChem CID123223528
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate
SMILESCOc1ccccc1N(C(=O)OC(C)(C)C)[C@H]1CC=CCNC1=O
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20(13-9-5-6-11-15(13)23-4)14-10-7-8-12-19-16(14)21/h5-9,11,14H,10,12H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyMQNRRXKHXNQLFP-AWEZNQCLSA-N
XLogP2.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.88
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 tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate (CID 123223528) is tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate is COc1ccccc1N(C(=O)OC(C)(C)C)[C@H]1CC=CCNC1=O.
What is the InChIKey of tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate?
The InChIKey is MQNRRXKHXNQLFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20(13-9-5-6-11-15(13)23-4)14-10-7-8-12-19-16(14)21/h5-9,11,14H,10,12H2,1-4H3,(H,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate?
tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyphenyl)-N-[(6S)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]carbamate is sourced from PubChem (CID 123223528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).