1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea

C27H24FN3O — CID 58582386

IUPAC1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@H]1CCc2cc(F)ccc2C1Cc1ccccc1
InChIInChI=1S/C27H24FN3O/c28-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)31-27(32)30-25-8-4-7-20-17-29-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26H,9,12,15H2,(H2,30,31,32)/t24?,26-/m0/s1
InChIKeyFXFUGZJVGIYTPJ-JKGBFCRXSA-N
MW425.51 g/mol
LogP5.84
Rot. Bonds4

About 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea

1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea (PubChem CID 58582386) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
PubChem CID58582386
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@H]1CCc2cc(F)ccc2C1Cc1ccccc1
InChIInChI=1S/C27H24FN3O/c28-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)31-27(32)30-25-8-4-7-20-17-29-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26H,9,12,15H2,(H2,30,31,32)/t24?,26-/m0/s1
InChIKeyFXFUGZJVGIYTPJ-JKGBFCRXSA-N
XLogP5.84
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea (CID 58582386) is 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)N[C@H]1CCc2cc(F)ccc2C1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
The InChIKey is FXFUGZJVGIYTPJ-JKGBFCRXSA-N. The full InChI is InChI=1S/C27H24FN3O/c28-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)31-27(32)30-25-8-4-7-20-17-29-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26H,9,12,15H2,(H2,30,31,32)/t24?,26-/m0/s1.
What are the key properties of 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea has a molecular weight of 425.51 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 58582386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).