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

C20H27N5O3 — CID 45171593

IUPACN-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCN(Cc1ccc(O)cc1)CC2)C1CCCO1
InChIInChI=1S/C20H27N5O3/c26-16-5-3-15(4-6-16)14-24-10-8-19-23-22-18(25(19)12-11-24)7-9-21-20(27)17-2-1-13-28-17/h3-6,17,26H,1-2,7-14H2,(H,21,27)
InChIKeyZFJSCXQINBMUON-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.88
Rot. Bonds6

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

N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (PubChem CID 45171593) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
PubChem CID45171593
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCN(Cc1ccc(O)cc1)CC2)C1CCCO1
InChIInChI=1S/C20H27N5O3/c26-16-5-3-15(4-6-16)14-24-10-8-19-23-22-18(25(19)12-11-24)7-9-21-20(27)17-2-1-13-28-17/h3-6,17,26H,1-2,7-14H2,(H,21,27)
InChIKeyZFJSCXQINBMUON-UHFFFAOYSA-N
XLogP0.88
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 45200336
(2S)-N-[2-[7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 28955899
(2R)-N-[2-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 42430511
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 39303318
N-[2-[7-[[4-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 28955479
N-[2-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 29213851
N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
CID 126463197
N-[2-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 26281014
4-fluoro-N-[2-[7-[(4-pyrrolidin-1-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 29154126
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134002018

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (CID 45171593) is N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is O=C(NCCc1nnc2n1CCN(Cc1ccc(O)cc1)CC2)C1CCCO1.
What is the InChIKey of N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The InChIKey is ZFJSCXQINBMUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c26-16-5-3-15(4-6-16)14-24-10-8-19-23-22-18(25(19)12-11-24)7-9-21-20(27)17-2-1-13-28-17/h3-6,17,26H,1-2,7-14H2,(H,21,27).
What are the key properties of N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 45171593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).