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

C19H26FN5O2 — CID 45206397

IUPACN-[1-[7-[(2-fluorophenyl)methyl]-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(Cc1ccccc1F)CC2
InChIInChI=1S/C19H26FN5O2/c1-14(21-18(26)8-12-27-2)19-23-22-17-7-9-24(10-11-25(17)19)13-15-5-3-4-6-16(15)20/h3-6,14H,7-13H2,1-2H3,(H,21,26)
InChIKeyCRLQSMJQBDZBIS-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.69
Rot. Bonds7

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

N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (PubChem CID 45206397) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[1-[7-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
PubChem CID45206397
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC NameN-[1-[7-[(2-fluorophenyl)methyl]-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(Cc1ccccc1F)CC2
InChIInChI=1S/C19H26FN5O2/c1-14(21-18(26)8-12-27-2)19-23-22-17-7-9-24(10-11-25(17)19)13-15-5-3-4-6-16(15)20/h3-6,14H,7-13H2,1-2H3,(H,21,26)
InChIKeyCRLQSMJQBDZBIS-UHFFFAOYSA-N
XLogP1.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-[(2-fluorophenyl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (CID 45206397) is N-[1-[7-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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(Cc1ccccc1F)CC2.
What is the InChIKey of N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The InChIKey is CRLQSMJQBDZBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-14(21-18(26)8-12-27-2)19-23-22-17-7-9-24(10-11-25(17)19)13-15-5-3-4-6-16(15)20/h3-6,14H,7-13H2,1-2H3,(H,21,26).
What are the key properties of N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
N-[1-[7-[(2-fluorophenyl)methyl]-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 375.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-fluorophenyl)methyl]-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 45206397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).