3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C16H18F2N4O2 — CID 155220351

IUPAC3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H18F2N4O2/c1-9-3-2-4-13(23)11-7-10(5-6-19-11)14-12(21-15(9)24)8-20-22(14)16(17)18/h5-9,13,16,23H,2-4H2,1H3,(H,21,24)
InChIKeyIHFZRHIJVDAJSQ-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.13
Rot. Bonds1

About 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 155220351) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID155220351
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H18F2N4O2/c1-9-3-2-4-13(23)11-7-10(5-6-19-11)14-12(21-15(9)24)8-20-22(14)16(17)18/h5-9,13,16,23H,2-4H2,1H3,(H,21,24)
InChIKeyIHFZRHIJVDAJSQ-UHFFFAOYSA-N
XLogP3.13
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(4-(2-((R)-2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-(1H-pyrazol-1-yl)propanamide
CID 46881840
(2S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-pyrazol-1-ylpropanamide
CID 76314766
N-(6-(2-hydroxypropan-2-yl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393469
N-[6-(1,2-dihydroxyethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411509
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CID 71238636
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-pyridin-3-yl-4,5-dihydroisoxazole-5-carboxamide
CID 3245512
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-methyl-2-(1H-pyrazol-1-yl)propanamide
CID 46881869
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-(2-((R)-2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)propanamide
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6-ethyl-3-[(R)-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,4-dimethylpyrazolo[3,4-c]pyridin-7-one
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CID 178297355

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 155220351) is 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is IHFZRHIJVDAJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-9-3-2-4-13(23)11-7-10(5-6-19-11)14-12(21-15(9)24)8-20-22(14)16(17)18/h5-9,13,16,23H,2-4H2,1H3,(H,21,24).
What are the key properties of 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 336.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 155220351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).