N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide

C20H29N5O3 — CID 75100367

IUPACN-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(CC(C)=Cc1ccco1)CC2
InChIInChI=1S/C20H29N5O3/c1-15(13-17-5-4-11-28-17)14-24-8-6-18-22-23-20(25(18)10-9-24)16(2)21-19(26)7-12-27-3/h4-5,11,13,16H,6-10,12,14H2,1-3H3,(H,21,26)
InChIKeyDLRGECTZSQFJDE-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.05
Rot. Bonds8

About N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide

N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (PubChem CID 75100367) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
PubChem CID75100367
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(CC(C)=Cc1ccco1)CC2
InChIInChI=1S/C20H29N5O3/c1-15(13-17-5-4-11-28-17)14-24-8-6-18-22-23-20(25(18)10-9-24)16(2)21-19(26)7-12-27-3/h4-5,11,13,16H,6-10,12,14H2,1-3H3,(H,21,26)
InChIKeyDLRGECTZSQFJDE-UHFFFAOYSA-N
XLogP2.05
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide with MolForge

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Related Compounds

N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
CID 42212230
3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42332478
N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45176786
N-[1-[7-[(2-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45181068
3-methoxy-N-[(1R)-1-[7-[[4-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29215854
N-[[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 126462879
N-[(1R)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 42372971
N-[(1S)-1-[7-[(4-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42466169
N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45197231
N-[(1R)-1-[7-(9H-fluoren-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42163120
N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 26275540
3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 126463767

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The IUPAC name of N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (CID 75100367) is N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide.
What is the SMILES notation for N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The canonical SMILES for N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide is COCCC(=O)NC(C)c1nnc2n1CCN(CC(C)=Cc1ccco1)CC2.
What is the InChIKey of N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The InChIKey is DLRGECTZSQFJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-15(13-17-5-4-11-28-17)14-24-8-6-18-22-23-20(25(18)10-9-24)16(2)21-19(26)7-12-27-3/h4-5,11,13,16H,6-10,12,14H2,1-3H3,(H,21,26).
What are the key properties of N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide has a molecular weight of 387.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide is sourced from PubChem (CID 75100367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).