N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide

C29H28FN3O2 — CID 175625980

IUPACN-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
SMILESO=C(NC[C@H]1CC[C@@H]2CN(Cc3ccccc3)O[C@H]12)c1[nH]c2ccc(F)cc2c1-c1ccccc1
InChIInChI=1S/C29H28FN3O2/c30-23-13-14-25-24(15-23)26(20-9-5-2-6-10-20)27(32-25)29(34)31-16-21-11-12-22-18-33(35-28(21)22)17-19-7-3-1-4-8-19/h1-10,13-15,21-22,28,32H,11-12,16-18H2,(H,31,34)/t21-,22-,28-/m1/s1
InChIKeyNGRHPRGDTKMLHU-DQCZWYHMSA-N
MW469.56 g/mol
LogP5.55
Rot. Bonds6

About N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide

N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide (PubChem CID 175625980) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
PubChem CID175625980
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC NameN-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
SMILESO=C(NC[C@H]1CC[C@@H]2CN(Cc3ccccc3)O[C@H]12)c1[nH]c2ccc(F)cc2c1-c1ccccc1
InChIInChI=1S/C29H28FN3O2/c30-23-13-14-25-24(15-23)26(20-9-5-2-6-10-20)27(32-25)29(34)31-16-21-11-12-22-18-33(35-28(21)22)17-19-7-3-1-4-8-19/h1-10,13-15,21-22,28,32H,11-12,16-18H2,(H,31,34)/t21-,22-,28-/m1/s1
InChIKeyNGRHPRGDTKMLHU-DQCZWYHMSA-N
XLogP5.55
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
The IUPAC name of N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide (CID 175625980) is N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide is O=C(NC[C@H]1CC[C@@H]2CN(Cc3ccccc3)O[C@H]12)c1[nH]c2ccc(F)cc2c1-c1ccccc1.
What is the InChIKey of N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
The InChIKey is NGRHPRGDTKMLHU-DQCZWYHMSA-N. The full InChI is InChI=1S/C29H28FN3O2/c30-23-13-14-25-24(15-23)26(20-9-5-2-6-10-20)27(32-25)29(34)31-16-21-11-12-22-18-33(35-28(21)22)17-19-7-3-1-4-8-19/h1-10,13-15,21-22,28,32H,11-12,16-18H2,(H,31,34)/t21-,22-,28-/m1/s1.
What are the key properties of N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 175625980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).