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

C23H29N5O3 — CID 28953787

IUPACN-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide
SMILESCOCc1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4)n3CC2)o1
InChIInChI=1S/C23H29N5O3/c1-17-3-5-18(6-4-17)23(29)24-11-9-21-25-26-22-10-12-27(13-14-28(21)22)15-19-7-8-20(31-19)16-30-2/h3-8H,9-16H2,1-2H3,(H,24,29)
InChIKeyVWSAAAAKZHJLDM-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.36
Rot. Bonds8

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

N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 28953787) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide
PubChem CID28953787
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide
SMILESCOCc1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4)n3CC2)o1
InChIInChI=1S/C23H29N5O3/c1-17-3-5-18(6-4-17)23(29)24-11-9-21-25-26-22-10-12-27(13-14-28(21)22)15-19-7-8-20(31-19)16-30-2/h3-8H,9-16H2,1-2H3,(H,24,29)
InChIKeyVWSAAAAKZHJLDM-UHFFFAOYSA-N
XLogP2.36
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide (CID 28953787) is N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide is COCc1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4)n3CC2)o1.
What is the InChIKey of N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is VWSAAAAKZHJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-17-3-5-18(6-4-17)23(29)24-11-9-21-25-26-22-10-12-27(13-14-28(21)22)15-19-7-8-20(31-19)16-30-2/h3-8H,9-16H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide?
N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 423.52 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 28953787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).