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

C16H23N3O2 — CID 162799977

IUPAC8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCC(C)CCN1CC2Oc3ncccc3C(=O)N(C)C2C1
InChIInChI=1S/C16H23N3O2/c1-11(2)6-8-19-9-13-14(10-19)21-15-12(5-4-7-17-15)16(20)18(13)3/h4-5,7,11,13-14H,6,8-10H2,1-3H3
InChIKeyZGECPIRXDARPGX-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.64
Rot. Bonds3

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

8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 162799977) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.

Molecular Properties

Compound Name8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID162799977
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCC(C)CCN1CC2Oc3ncccc3C(=O)N(C)C2C1
InChIInChI=1S/C16H23N3O2/c1-11(2)6-8-19-9-13-14(10-19)21-15-12(5-4-7-17-15)16(20)18(13)3/h4-5,7,11,13-14H,6,8-10H2,1-3H3
InChIKeyZGECPIRXDARPGX-UHFFFAOYSA-N
XLogP1.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799693
(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
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
4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799842
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 70352979
(4R,8S,17S)-15-(2-fluorobenzoyl)-6-(3-methylbutyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117142
3-methyl-5-[2-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 133317102
(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125416941
2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163047651
2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
CID 21271482

Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The IUPAC name of 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) is 8-methyl-5-(3-methylbutyl)-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 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The canonical SMILES for 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CC(C)CCN1CC2Oc3ncccc3C(=O)N(C)C2C1.
What is the InChIKey of 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is ZGECPIRXDARPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)6-8-19-9-13-14(10-19)21-15-12(5-4-7-17-15)16(20)18(13)3/h4-5,7,11,13-14H,6,8-10H2,1-3H3.
What are the key properties of 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 289.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 162799977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).