(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

C22H30N6O4 — CID 146048596

IUPAC(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCC(=O)N1CCN(C(=O)c2cc(Cn3cc(C)cn3)on2)CCNC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H30N6O4/c1-15-12-24-27(13-15)14-17-11-19(25-32-17)22(31)26-8-7-23-21(30)18-5-3-4-6-20(18)28(10-9-26)16(2)29/h11-13,18,20H,3-10,14H2,1-2H3,(H,23,30)/t18-,20+/m0/s1
InChIKeyOXTMJBAINIMHTN-AZUAARDMSA-N
MW442.52 g/mol
LogP1.21
Rot. Bonds3

About (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (PubChem CID 146048596) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.

Molecular Properties

Compound Name(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
PubChem CID146048596
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCC(=O)N1CCN(C(=O)c2cc(Cn3cc(C)cn3)on2)CCNC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H30N6O4/c1-15-12-24-27(13-15)14-17-11-19(25-32-17)22(31)26-8-7-23-21(30)18-5-3-4-6-20(18)28(10-9-26)16(2)29/h11-13,18,20H,3-10,14H2,1-2H3,(H,23,30)/t18-,20+/m0/s1
InChIKeyOXTMJBAINIMHTN-AZUAARDMSA-N
XLogP1.21
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The IUPAC name of (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (CID 146048596) is (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.
What is the SMILES notation for (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The canonical SMILES for (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is CC(=O)N1CCN(C(=O)c2cc(Cn3cc(C)cn3)on2)CCNC(=O)[C@H]2CCCC[C@H]21.
What is the InChIKey of (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The InChIKey is OXTMJBAINIMHTN-AZUAARDMSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-15-12-24-27(13-15)14-17-11-19(25-32-17)22(31)26-8-7-23-21(30)18-5-3-4-6-20(18)28(10-9-26)16(2)29/h11-13,18,20H,3-10,14H2,1-2H3,(H,23,30)/t18-,20+/m0/s1.
What are the key properties of (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
(8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one has a molecular weight of 442.52 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR)-1-acetyl-4-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is sourced from PubChem (CID 146048596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).