(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C17H16N4O3 — CID 75410139

IUPAC(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc21
InChIInChI=1S/C17H16N4O3/c1-20-13-4-2-3-5-15(13)24-11-8-14(17(20)23)21(10-11)16(22)12-9-18-6-7-19-12/h2-7,9,11,14H,8,10H2,1H3/t11-,14-/m0/s1
InChIKeyZYRWFKZWVRABKB-FZMZJTMJSA-N
MW324.34 g/mol
LogP1.12
Rot. Bonds1

About (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410139) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410139
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc21
InChIInChI=1S/C17H16N4O3/c1-20-13-4-2-3-5-15(13)24-11-8-14(17(20)23)21(10-11)16(22)12-9-18-6-7-19-12/h2-7,9,11,14H,8,10H2,1H3/t11-,14-/m0/s1
InChIKeyZYRWFKZWVRABKB-FZMZJTMJSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one with MolForge

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Related Compounds

(1S,11S)-12-(cyclopropanecarbonyl)-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410124
(1S,11S)-9-methyl-12-propan-2-yl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410327
9-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798401
9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162797866
12-(2-phenylacetyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162818467
12-(4-methoxybenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798371
9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798889
12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162818340
(4-methyl-2-phenylpiperazin-1-yl)-pyrazin-2-ylmethanone
CID 51251944
(3-methyl-2,3-dihydroindol-1-yl)-pyrazin-2-ylmethanone
CID 110751082
(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410025
12-(3,3-dimethylbutanoyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798483

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410139) is (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc21.
What is the InChIKey of (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is ZYRWFKZWVRABKB-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-20-13-4-2-3-5-15(13)24-11-8-14(17(20)23)21(10-11)16(22)12-9-18-6-7-19-12/h2-7,9,11,14H,8,10H2,1H3/t11-,14-/m0/s1.
What are the key properties of (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 324.34 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).