[(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid

C18H18F2N2O3 — CID 139401397

IUPAC[(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
SMILESCN(c1cc(F)cc(F)c1)c1ccc2c(c1)OCC[C@H]2CNC(=O)O
InChIInChI=1S/C18H18F2N2O3/c1-22(15-7-12(19)6-13(20)8-15)14-2-3-16-11(10-21-18(23)24)4-5-25-17(16)9-14/h2-3,6-9,11,21H,4-5,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyYUDPNDUXBPEYRY-NSHDSACASA-N
MW348.35 g/mol
LogP3.87
Rot. Bonds4

About [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid

[(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid (PubChem CID 139401397) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
PubChem CID139401397
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name[(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
SMILESCN(c1cc(F)cc(F)c1)c1ccc2c(c1)OCC[C@H]2CNC(=O)O
InChIInChI=1S/C18H18F2N2O3/c1-22(15-7-12(19)6-13(20)8-15)14-2-3-16-11(10-21-18(23)24)4-5-25-17(16)9-14/h2-3,6-9,11,21H,4-5,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyYUDPNDUXBPEYRY-NSHDSACASA-N
XLogP3.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
The IUPAC name of [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid (CID 139401397) is [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid.
What is the SMILES notation for [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
The canonical SMILES for [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid is CN(c1cc(F)cc(F)c1)c1ccc2c(c1)OCC[C@H]2CNC(=O)O.
What is the InChIKey of [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
The InChIKey is YUDPNDUXBPEYRY-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-22(15-7-12(19)6-13(20)8-15)14-2-3-16-11(10-21-18(23)24)4-5-25-17(16)9-14/h2-3,6-9,11,21H,4-5,10H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
[(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid has a molecular weight of 348.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-7-(3,5-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid is sourced from PubChem (CID 139401397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).