[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

C18H19FN2O2 — CID 174226522

IUPAC[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCC1(C)CCc2cc(-c3ccnc(F)c3)ccc2[C@H]1NC(=O)O
InChIInChI=1S/C18H19FN2O2/c1-18(2)7-5-13-9-11(12-6-8-20-15(19)10-12)3-4-14(13)16(18)21-17(22)23/h3-4,6,8-10,16,21H,5,7H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyVKEGSHQHKXDIHA-MRXNPFEDSA-N
MW314.36 g/mol
LogP4.17
Rot. Bonds2

About [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (PubChem CID 174226522) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
PubChem CID174226522
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCC1(C)CCc2cc(-c3ccnc(F)c3)ccc2[C@H]1NC(=O)O
InChIInChI=1S/C18H19FN2O2/c1-18(2)7-5-13-9-11(12-6-8-20-15(19)10-12)3-4-14(13)16(18)21-17(22)23/h3-4,6,8-10,16,21H,5,7H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyVKEGSHQHKXDIHA-MRXNPFEDSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (CID 174226522) is [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is CC1(C)CCc2cc(-c3ccnc(F)c3)ccc2[C@H]1NC(=O)O.
What is the InChIKey of [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The InChIKey is VKEGSHQHKXDIHA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-18(2)7-5-13-9-11(12-6-8-20-15(19)10-12)3-4-14(13)16(18)21-17(22)23/h3-4,6,8-10,16,21H,5,7H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid has a molecular weight of 314.36 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).