N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

C24H33N5O3 — CID 42238941

About N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (PubChem CID 42238941) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
• PubChem CID: 42238941
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
• SMILES: C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1
• InChI: InChI=1S/C24H33N5O3/c1-3-14-32-21-7-5-4-6-20(21)17-28-11-8-22-26-27-23(29(22)13-12-28)18(2)25-24(30)19-9-15-31-16-10-19/h3-7,18-19H,1,8-17H2,2H3,(H,25,30)/t18-/m0/s1
• InChIKey: IZHOBFHKCRLLJJ-SFHVURJKSA-N
• XLogP: 2.51
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-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-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (CID 42238941) is N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-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-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-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-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1.

What is the InChIKey of N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?

The InChIKey is IZHOBFHKCRLLJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-3-14-32-21-7-5-4-6-20(21)17-28-11-8-22-26-27-23(29(22)13-12-28)18(2)25-24(30)19-9-15-31-16-10-19/h3-7,18-19H,1,8-17H2,2H3,(H,25,30)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?

N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-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 439.56 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-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 42238941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).