(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

C16H21N3O2 — CID 125418523

IUPAC(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2O[C@H]2CN(C3CCCC3)C[C@H]21
InChIInChI=1S/C16H21N3O2/c1-18-13-9-19(11-5-2-3-6-11)10-14(13)21-15-12(16(18)20)7-4-8-17-15/h4,7-8,11,13-14H,2-3,5-6,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyURXDVXVCODBKTQ-KGLIPLIRSA-N
MW287.36 g/mol
LogP1.54
Rot. Bonds1

About (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 125418523) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.

Molecular Properties

Compound Name(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID125418523
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2O[C@H]2CN(C3CCCC3)C[C@H]21
InChIInChI=1S/C16H21N3O2/c1-18-13-9-19(11-5-2-3-6-11)10-14(13)21-15-12(16(18)20)7-4-8-17-15/h4,7-8,11,13-14H,2-3,5-6,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyURXDVXVCODBKTQ-KGLIPLIRSA-N
XLogP1.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one with MolForge

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Related Compounds

5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799947
8-methyl-5-propan-2-yl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799260
8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799977
8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799693
2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
CID 21271482
2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162813071
1-cyclohexyl-3-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 11831725
2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163073950
2-(furan-2-yl)-3-methyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-one
CID 12903734
13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110066663
N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908963
2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 67910035

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The IUPAC name of (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (CID 125418523) is (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.
What is the SMILES notation for (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The canonical SMILES for (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CN1C(=O)c2cccnc2O[C@H]2CN(C3CCCC3)C[C@H]21.
What is the InChIKey of (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is URXDVXVCODBKTQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-13-9-19(11-5-2-3-6-11)10-14(13)21-15-12(16(18)20)7-4-8-17-15/h4,7-8,11,13-14H,2-3,5-6,9-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 287.36 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 125418523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).