(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C16H20N4O2 — CID 54649805

IUPAC(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@@H]1CCn2cc(nn2)COC[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15-/m1/s1
InChIKeyOTOSFVLZXKFSNV-IUODEOHRSA-N
MW300.36 g/mol
LogP1.69
Rot. Bonds1

About (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649805) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649805
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@@H]1CCn2cc(nn2)COC[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15-/m1/s1
InChIKeyOTOSFVLZXKFSNV-IUODEOHRSA-N
XLogP1.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyltriazol-4-yl)methyl N-cyclohexylcarbamate
CID 117823299
(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155517104
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide
CID 155530207
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505017
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505903
(8S,9S)-9-[[benzyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44491460
(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44492059
N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885720
2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885762
benzyl N-[(5S,8S,11S)-11-formyl-8-(2-methylpropyl)-6,9,14-trioxo-1,7,10,15,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-5-yl]carbamate
CID 127045596
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155513815
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155529265

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649805) is (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is C[C@@H]1CCn2cc(nn2)COC[C@H](c2ccccc2)NC1=O.
What is the InChIKey of (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is OTOSFVLZXKFSNV-IUODEOHRSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15-/m1/s1.
What are the key properties of (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 300.36 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 54649805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).