1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea

C16H20FN5O2 — CID 124882658

IUPAC1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1cnc(CNC(=O)N[C@@H]2CC(C)(C)Oc3cc(F)ccc32)n1
InChIInChI=1S/C16H20FN5O2/c1-16(2)7-12(11-5-4-10(17)6-13(11)24-16)20-15(23)18-8-14-19-9-22(3)21-14/h4-6,9,12H,7-8H2,1-3H3,(H2,18,20,23)/t12-/m1/s1
InChIKeyMPPWFYHVCNWSHS-GFCCVEGCSA-N
MW333.37 g/mol
LogP2.06
Rot. Bonds3

About 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea

1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 124882658) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID124882658
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1cnc(CNC(=O)N[C@@H]2CC(C)(C)Oc3cc(F)ccc32)n1
InChIInChI=1S/C16H20FN5O2/c1-16(2)7-12(11-5-4-10(17)6-13(11)24-16)20-15(23)18-8-14-19-9-22(3)21-14/h4-6,9,12H,7-8H2,1-3H3,(H2,18,20,23)/t12-/m1/s1
InChIKeyMPPWFYHVCNWSHS-GFCCVEGCSA-N
XLogP2.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

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3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
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CID 25264908
(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 164864952
7-fluoro-2,2-dimethyl-4-(sulfamoylamino)-3,4-dihydrochromene
CID 165409830
N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 139008973
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CID 138053146

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 124882658) is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea is Cn1cnc(CNC(=O)N[C@@H]2CC(C)(C)Oc3cc(F)ccc32)n1.
What is the InChIKey of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is MPPWFYHVCNWSHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-16(2)7-12(11-5-4-10(17)6-13(11)24-16)20-15(23)18-8-14-19-9-22(3)21-14/h4-6,9,12H,7-8H2,1-3H3,(H2,18,20,23)/t12-/m1/s1.
What are the key properties of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 333.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 124882658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).