(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C21H23N3O2 — CID 136763900

IUPAC(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESC#CCOc1cccc(CN2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)c1
InChIInChI=1S/C21H23N3O2/c1-3-9-26-18-6-4-5-15(10-18)13-24-16-7-8-17(24)12-20-19(11-16)21(25)23-14(2)22-20/h1,4-6,10,16-17H,7-9,11-13H2,2H3,(H,22,23,25)/t16-,17+/m1/s1
InChIKeyMACAEQPCSDDUPT-SJORKVTESA-N
MW349.43 g/mol
LogP2.22
Rot. Bonds4

About (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136763900) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136763900
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESC#CCOc1cccc(CN2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)c1
InChIInChI=1S/C21H23N3O2/c1-3-9-26-18-6-4-5-15(10-18)13-24-16-7-8-17(24)12-20-19(11-16)21(25)23-14(2)22-20/h1,4-6,10,16-17H,7-9,11-13H2,2H3,(H,22,23,25)/t16-,17+/m1/s1
InChIKeyMACAEQPCSDDUPT-SJORKVTESA-N
XLogP2.22
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

5-Methyl-13-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136253518
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136816518
7-[(3-Ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865583
6-[(3-Ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918867
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763678
(1S,10R)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763882
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763925
13-[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816221
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816257
(1R,10S)-13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816716

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136763900) is (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is C#CCOc1cccc(CN2[C@@H]3CC[C@H]2Cc2nc(C)[nH]c(=O)c2C3)c1.
What is the InChIKey of (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is MACAEQPCSDDUPT-SJORKVTESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-9-26-18-6-4-5-15(10-18)13-24-16-7-8-17(24)12-20-19(11-16)21(25)23-14(2)22-20/h1,4-6,10,16-17H,7-9,11-13H2,2H3,(H,22,23,25)/t16-,17+/m1/s1.
What are the key properties of (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 349.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136763900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).