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

C23H29N5O2 — CID 45200657

IUPACN-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
SMILESCc1ccc(CN2CCc3nnc(C(C)NC(=O)CCc4ccccc4)n3CC2)o1
InChIInChI=1S/C23H29N5O2/c1-17-8-10-20(30-17)16-27-13-12-21-25-26-23(28(21)15-14-27)18(2)24-22(29)11-9-19-6-4-3-5-7-19/h3-8,10,18H,9,11-16H2,1-2H3,(H,24,29)
InChIKeyKFKCGYAQBWHEFJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.05
Rot. Bonds7

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

N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 45200657) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
PubChem CID45200657
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
SMILESCc1ccc(CN2CCc3nnc(C(C)NC(=O)CCc4ccccc4)n3CC2)o1
InChIInChI=1S/C23H29N5O2/c1-17-8-10-20(30-17)16-27-13-12-21-25-26-23(28(21)15-14-27)18(2)24-22(29)11-9-19-6-4-3-5-7-19/h3-8,10,18H,9,11-16H2,1-2H3,(H,24,29)
InChIKeyKFKCGYAQBWHEFJ-UHFFFAOYSA-N
XLogP3.05
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide (CID 45200657) is N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide is Cc1ccc(CN2CCc3nnc(C(C)NC(=O)CCc4ccccc4)n3CC2)o1.
What is the InChIKey of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
The InChIKey is KFKCGYAQBWHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-17-8-10-20(30-17)16-27-13-12-21-25-26-23(28(21)15-14-27)18(2)24-22(29)11-9-19-6-4-3-5-7-19/h3-8,10,18H,9,11-16H2,1-2H3,(H,24,29).
What are the key properties of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 407.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 45200657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).