N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

C20H33N5O2 — CID 118756888

IUPACN-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
SMILESCC(C)/C=C/CN1CCc2nnc(C(C)NC(=O)C3CCOCC3)n2CC1
InChIInChI=1S/C20H33N5O2/c1-15(2)5-4-9-24-10-6-18-22-23-19(25(18)12-11-24)16(3)21-20(26)17-7-13-27-14-8-17/h4-5,15-17H,6-14H2,1-3H3,(H,21,26)/b5-4+
InChIKeyUAVVUUWRBKAUTR-SNAWJCMRSA-N
MW375.52 g/mol
LogP1.95
Rot. Bonds6

About N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (PubChem CID 118756888) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
PubChem CID118756888
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
SMILESCC(C)/C=C/CN1CCc2nnc(C(C)NC(=O)C3CCOCC3)n2CC1
InChIInChI=1S/C20H33N5O2/c1-15(2)5-4-9-24-10-6-18-22-23-19(25(18)12-11-24)16(3)21-20(26)17-7-13-27-14-8-17/h4-5,15-17H,6-14H2,1-3H3,(H,21,26)/b5-4+
InChIKeyUAVVUUWRBKAUTR-SNAWJCMRSA-N
XLogP1.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (CID 118756888) is N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is CC(C)/C=C/CN1CCc2nnc(C(C)NC(=O)C3CCOCC3)n2CC1.
What is the InChIKey of N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The InChIKey is UAVVUUWRBKAUTR-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-15(2)5-4-9-24-10-6-18-22-23-19(25(18)12-11-24)16(3)21-20(26)17-7-13-27-14-8-17/h4-5,15-17H,6-14H2,1-3H3,(H,21,26)/b5-4+.
What are the key properties of N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 118756888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).