[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone

C25H28N4O2 — CID 155994368

IUPAC[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)c1ccncn1
InChIInChI=1S/C25H28N4O2/c1-18(2)13-21-16-31-24-10-6-4-7-19(24)14-27-22-9-5-3-8-20(22)15-29(21)25(30)23-11-12-26-17-28-23/h3-12,17-18,21,27H,13-16H2,1-2H3/t21-/m0/s1
InChIKeyDBJKTPHOMDMIPP-NRFANRHFSA-N
MW416.53 g/mol
LogP4.54
Rot. Bonds3

About [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone

[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone (PubChem CID 155994368) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone
PubChem CID155994368
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone
SMILESCC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)c1ccncn1
InChIInChI=1S/C25H28N4O2/c1-18(2)13-21-16-31-24-10-6-4-7-19(24)14-27-22-9-5-3-8-20(22)15-29(21)25(30)23-11-12-26-17-28-23/h3-12,17-18,21,27H,13-16H2,1-2H3/t21-/m0/s1
InChIKeyDBJKTPHOMDMIPP-NRFANRHFSA-N
XLogP4.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 133079206
2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 133079108
2-(2-chlorophenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 155994242
[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 133078373
(4S)-10-methyl-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079786
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079576
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(5-methylpyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994573
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078259
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994567

Frequently Asked Questions

What is the IUPAC name of [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone (CID 155994368) is [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone is CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)c1ccncn1.
What is the InChIKey of [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone?
The InChIKey is DBJKTPHOMDMIPP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18(2)13-21-16-31-24-10-6-4-7-19(24)14-27-22-9-5-3-8-20(22)15-29(21)25(30)23-11-12-26-17-28-23/h3-12,17-18,21,27H,13-16H2,1-2H3/t21-/m0/s1.
What are the key properties of [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone?
[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone has a molecular weight of 416.53 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 155994368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).