1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea

C24H30FN3O3 — CID 156596224

IUPAC1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea
SMILESCc1cnc(C2CCOCC2)c(NC(=O)N[C@@H]2c3cc(F)ccc3C(C)(C)C[C@H]2O)c1
InChIInChI=1S/C24H30FN3O3/c1-14-10-19(21(26-13-14)15-6-8-31-9-7-15)27-23(30)28-22-17-11-16(25)4-5-18(17)24(2,3)12-20(22)29/h4-5,10-11,13,15,20,22,29H,6-9,12H2,1-3H3,(H2,27,28,30)/t20-,22-/m1/s1
InChIKeyBAXMJGRXXLRQJW-IFMALSPDSA-N
MW427.52 g/mol
LogP4.33
Rot. Bonds3

About 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea

1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea (PubChem CID 156596224) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea
PubChem CID156596224
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea
SMILESCc1cnc(C2CCOCC2)c(NC(=O)N[C@@H]2c3cc(F)ccc3C(C)(C)C[C@H]2O)c1
InChIInChI=1S/C24H30FN3O3/c1-14-10-19(21(26-13-14)15-6-8-31-9-7-15)27-23(30)28-22-17-11-16(25)4-5-18(17)24(2,3)12-20(22)29/h4-5,10-11,13,15,20,22,29H,6-9,12H2,1-3H3,(H2,27,28,30)/t20-,22-/m1/s1
InChIKeyBAXMJGRXXLRQJW-IFMALSPDSA-N
XLogP4.33
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea (CID 156596224) is 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea is Cc1cnc(C2CCOCC2)c(NC(=O)N[C@@H]2c3cc(F)ccc3C(C)(C)C[C@H]2O)c1.
What is the InChIKey of 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea?
The InChIKey is BAXMJGRXXLRQJW-IFMALSPDSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-14-10-19(21(26-13-14)15-6-8-31-9-7-15)27-23(30)28-22-17-11-16(25)4-5-18(17)24(2,3)12-20(22)29/h4-5,10-11,13,15,20,22,29H,6-9,12H2,1-3H3,(H2,27,28,30)/t20-,22-/m1/s1.
What are the key properties of 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea?
1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea has a molecular weight of 427.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea is sourced from PubChem (CID 156596224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).