benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H21F2N3O3 — CID 155728012

IUPACbenzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2nn3c(c2C1)C(F)(F)CC(O)CC3
InChIInChI=1S/C19H21F2N3O3/c20-19(21)10-14(25)6-9-24-17(19)15-11-23(8-7-16(15)22-24)18(26)27-12-13-4-2-1-3-5-13/h1-5,14,25H,6-12H2
InChIKeyHCZIJBWWCCZZLX-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.82
Rot. Bonds2

About benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155728012) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Namebenzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155728012
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Namebenzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2nn3c(c2C1)C(F)(F)CC(O)CC3
InChIInChI=1S/C19H21F2N3O3/c20-19(21)10-14(25)6-9-24-17(19)15-11-23(8-7-16(15)22-24)18(26)27-12-13-4-2-1-3-5-13/h1-5,14,25H,6-12H2
InChIKeyHCZIJBWWCCZZLX-UHFFFAOYSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 66523230
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
3,5-bis(trifluoromethyl)benzyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90455726
3,5-bis(trifluoromethyl)benzyl 2-(1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456129
[3,5-Bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460214
3,5-bis(trifluoromethyl)benzyl 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460480
1-[1-[5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid
CID 90460516
1-[2-[5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethyl]piperidine-4-carboxylic acid
CID 90460517
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460632
3,5-bis(trifluoromethyl)benzyl 2-((4-methylpiperazin-1-yl)methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460929
3,5-Bis(trifluoromethyl)benzyl 2-(1-hydroxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90461034

Frequently Asked Questions

What is the IUPAC name of benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155728012) is benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is O=C(OCc1ccccc1)N1CCc2nn3c(c2C1)C(F)(F)CC(O)CC3.
What is the InChIKey of benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is HCZIJBWWCCZZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-19(21)10-14(25)6-9-24-17(19)15-11-23(8-7-16(15)22-24)18(26)27-12-13-4-2-1-3-5-13/h1-5,14,25H,6-12H2.
What are the key properties of benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155728012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).