(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C29H39FN4O4S — CID 66930622

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCCC1CC(N2C[C@]3(CCN(Cc4cccc(OC(C)C)c4)[C@@H](C)C3)N(c3cccc(F)c3)S2(=O)=O)=NO1
InChIInChI=1S/C29H39FN4O4S/c1-5-8-27-17-28(31-38-27)33-20-29(34(39(33,35)36)25-11-7-10-24(30)16-25)13-14-32(22(4)18-29)19-23-9-6-12-26(15-23)37-21(2)3/h6-7,9-12,15-16,21-22,27H,5,8,13-14,17-20H2,1-4H3/t22-,27?,29+/m0/s1
InChIKeyHHUHJCSIYNBUAL-XMXZRQDBSA-N
MW558.72 g/mol
LogP5.31
Rot. Bonds7

About (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930622) has the molecular formula C29H39FN4O4S and a molecular weight of 558.72 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930622
Molecular FormulaC29H39FN4O4S
Molecular Weight558.72 g/mol
Exact Mass558.27
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCCC1CC(N2C[C@]3(CCN(Cc4cccc(OC(C)C)c4)[C@@H](C)C3)N(c3cccc(F)c3)S2(=O)=O)=NO1
InChIInChI=1S/C29H39FN4O4S/c1-5-8-27-17-28(31-38-27)33-20-29(34(39(33,35)36)25-11-7-10-24(30)16-25)13-14-32(22(4)18-29)19-23-9-6-12-26(15-23)37-21(2)3/h6-7,9-12,15-16,21-22,27H,5,8,13-14,17-20H2,1-4H3/t22-,27?,29+/m0/s1
InChIKeyHHUHJCSIYNBUAL-XMXZRQDBSA-N
XLogP5.31
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930622) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCCC1CC(N2C[C@]3(CCN(Cc4cccc(OC(C)C)c4)[C@@H](C)C3)N(c3cccc(F)c3)S2(=O)=O)=NO1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is HHUHJCSIYNBUAL-XMXZRQDBSA-N. The full InChI is InChI=1S/C29H39FN4O4S/c1-5-8-27-17-28(31-38-27)33-20-29(34(39(33,35)36)25-11-7-10-24(30)16-25)13-14-32(22(4)18-29)19-23-9-6-12-26(15-23)37-21(2)3/h6-7,9-12,15-16,21-22,27H,5,8,13-14,17-20H2,1-4H3/t22-,27?,29+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 558.72 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).