(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone

C21H29N5O — CID 72922491

IUPAC(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone
SMILESCC(C)N1CCCC(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)C1
InChIInChI=1S/C21H29N5O/c1-16(2)25-11-6-9-18(15-25)21(27)24-12-10-19-22-23-20(26(19)14-13-24)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3
InChIKeyNUGFZVDHVKZBPX-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.45
Rot. Bonds3

About (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone

(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone (PubChem CID 72922491) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone
PubChem CID72922491
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone
SMILESCC(C)N1CCCC(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)C1
InChIInChI=1S/C21H29N5O/c1-16(2)25-11-6-9-18(15-25)21(27)24-12-10-19-22-23-20(26(19)14-13-24)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3
InChIKeyNUGFZVDHVKZBPX-UHFFFAOYSA-N
XLogP2.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone?
The IUPAC name of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone (CID 72922491) is (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone.
What is the SMILES notation for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone?
The canonical SMILES for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone is CC(C)N1CCCC(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)C1.
What is the InChIKey of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone?
The InChIKey is NUGFZVDHVKZBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16(2)25-11-6-9-18(15-25)21(27)24-12-10-19-22-23-20(26(19)14-13-24)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3.
What are the key properties of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone?
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(1-propan-2-ylpiperidin-3-yl)methanone is sourced from PubChem (CID 72922491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).