naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

C23H27N5O — CID 46449540

IUPACnaphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C23H27N5O/c29-23(20-10-6-8-18-7-3-4-9-19(18)20)27-15-13-26(14-16-27)17-22-25-24-21-11-2-1-5-12-28(21)22/h3-4,6-10H,1-2,5,11-17H2
InChIKeyMCSNOMMVDOVLNT-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.12
Rot. Bonds3

About naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 46449540) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID46449540
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Namenaphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C23H27N5O/c29-23(20-10-6-8-18-7-3-4-9-19(18)20)27-15-13-26(14-16-27)17-22-25-24-21-11-2-1-5-12-28(21)22/h3-4,6-10H,1-2,5,11-17H2
InChIKeyMCSNOMMVDOVLNT-UHFFFAOYSA-N
XLogP3.12
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (CID 46449540) is naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cccc2ccccc12)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is MCSNOMMVDOVLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c29-23(20-10-6-8-18-7-3-4-9-19(18)20)27-15-13-26(14-16-27)17-22-25-24-21-11-2-1-5-12-28(21)22/h3-4,6-10H,1-2,5,11-17H2.
What are the key properties of naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 389.50 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46449540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).