5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C21H21ClN2O2 — CID 92690720

IUPAC5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C21H21ClN2O2/c1-14(7-8-15-5-3-2-4-6-15)23-21(25)18-13-16-17(22)9-10-19-20(16)24(18)11-12-26-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyFLCRUWORMYEUGQ-AWEZNQCLSA-N
MW368.86 g/mol
LogP4.44
Rot. Bonds5

About 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 92690720) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID92690720
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C21H21ClN2O2/c1-14(7-8-15-5-3-2-4-6-15)23-21(25)18-13-16-17(22)9-10-19-20(16)24(18)11-12-26-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyFLCRUWORMYEUGQ-AWEZNQCLSA-N
XLogP4.44
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 92690720) is 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is FLCRUWORMYEUGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14(7-8-15-5-3-2-4-6-15)23-21(25)18-13-16-17(22)9-10-19-20(16)24(18)11-12-26-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 92690720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).