1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea

C30H27F2N5O3 — CID 57327920

IUPAC1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H27F2N5O3/c31-20-9-10-22-27(16-20)40-36-28(22)18-11-13-37(14-12-18)29(38)26(15-19-17-33-24-7-3-1-5-21(19)24)35-30(39)34-25-8-4-2-6-23(25)32/h1-10,16-18,26,33H,11-15H2,(H2,34,35,39)/t26-/m0/s1
InChIKeyKKNHTPXGDIJYEY-SANMLTNESA-N
MW543.57 g/mol
LogP5.73
Rot. Bonds6

About 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea

1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea (PubChem CID 57327920) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea
PubChem CID57327920
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Name1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H27F2N5O3/c31-20-9-10-22-27(16-20)40-36-28(22)18-11-13-37(14-12-18)29(38)26(15-19-17-33-24-7-3-1-5-21(19)24)35-30(39)34-25-8-4-2-6-23(25)32/h1-10,16-18,26,33H,11-15H2,(H2,34,35,39)/t26-/m0/s1
InChIKeyKKNHTPXGDIJYEY-SANMLTNESA-N
XLogP5.73
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea (CID 57327920) is 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea?
The InChIKey is KKNHTPXGDIJYEY-SANMLTNESA-N. The full InChI is InChI=1S/C30H27F2N5O3/c31-20-9-10-22-27(16-20)40-36-28(22)18-11-13-37(14-12-18)29(38)26(15-19-17-33-24-7-3-1-5-21(19)24)35-30(39)34-25-8-4-2-6-23(25)32/h1-10,16-18,26,33H,11-15H2,(H2,34,35,39)/t26-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea?
1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea has a molecular weight of 543.57 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 57327920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).