N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

C21H35N5O2 — CID 56918762

IUPACN-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CCCCC1)CC2)C1CCOCC1
InChIInChI=1S/C21H35N5O2/c27-21(18-8-14-28-15-9-18)22-10-6-19-23-24-20-7-11-25(12-13-26(19)20)16-17-4-2-1-3-5-17/h17-18H,1-16H2,(H,22,27)
InChIKeyYVYABJVMIDEQGH-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.80
Rot. Bonds6

About N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (PubChem CID 56918762) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
PubChem CID56918762
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CCCCC1)CC2)C1CCOCC1
InChIInChI=1S/C21H35N5O2/c27-21(18-8-14-28-15-9-18)22-10-6-19-23-24-20-7-11-25(12-13-26(19)20)16-17-4-2-1-3-5-17/h17-18H,1-16H2,(H,22,27)
InChIKeyYVYABJVMIDEQGH-UHFFFAOYSA-N
XLogP1.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (CID 56918762) is N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is O=C(NCCc1nnc2n1CCN(CC1CCCCC1)CC2)C1CCOCC1.
What is the InChIKey of N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The InChIKey is YVYABJVMIDEQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c27-21(18-8-14-28-15-9-18)22-10-6-19-23-24-20-7-11-25(12-13-26(19)20)16-17-4-2-1-3-5-17/h17-18H,1-16H2,(H,22,27).
What are the key properties of N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 56918762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).