(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione

C20H27N3O2 — CID 101494737

IUPAC(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione
SMILESO=C1NN(CC2CCCCC2)[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C20H27N3O2/c24-19-17-12-7-13-22(17)20(25)18(16-10-5-2-6-11-16)23(21-19)14-15-8-3-1-4-9-15/h2,5-6,10-11,15,17-18H,1,3-4,7-9,12-14H2,(H,21,24)/t17-,18-/m0/s1
InChIKeyBNWQUTGBNDMMRI-ROUUACIJSA-N
MW341.45 g/mol
LogP2.65
Rot. Bonds3

About (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione

(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione (PubChem CID 101494737) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione.

Molecular Properties

Compound Name(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione
PubChem CID101494737
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione
SMILESO=C1NN(CC2CCCCC2)[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C20H27N3O2/c24-19-17-12-7-13-22(17)20(25)18(16-10-5-2-6-11-16)23(21-19)14-15-8-3-1-4-9-15/h2,5-6,10-11,15,17-18H,1,3-4,7-9,12-14H2,(H,21,24)/t17-,18-/m0/s1
InChIKeyBNWQUTGBNDMMRI-ROUUACIJSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione?
The IUPAC name of (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione (CID 101494737) is (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione.
What is the SMILES notation for (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione?
The canonical SMILES for (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione is O=C1NN(CC2CCCCC2)[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione?
The InChIKey is BNWQUTGBNDMMRI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19-17-12-7-13-22(17)20(25)18(16-10-5-2-6-11-16)23(21-19)14-15-8-3-1-4-9-15/h2,5-6,10-11,15,17-18H,1,3-4,7-9,12-14H2,(H,21,24)/t17-,18-/m0/s1.
What are the key properties of (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione?
(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione has a molecular weight of 341.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione is sourced from PubChem (CID 101494737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).