(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H33FN4O4 — CID 70302278

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)OC1C=C(CN2CC[C@@]3(C[C@@H]2C)C(=O)N(Cc2ccon2)C(=O)N3c2cccc(F)c2)C=CC1
InChIInChI=1S/C28H33FN4O4/c1-19(2)37-25-9-4-6-21(14-25)17-31-12-11-28(16-20(31)3)26(34)32(18-23-10-13-36-30-23)27(35)33(28)24-8-5-7-22(29)15-24/h4-8,10,13-15,19-20,25H,9,11-12,16-18H2,1-3H3/t20-,25?,28+/m0/s1
InChIKeyNGTGFXCKAVSIAB-BZSWLZEGSA-N
MW508.59 g/mol
LogP4.69
Rot. Bonds7

About (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 70302278) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID70302278
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)OC1C=C(CN2CC[C@@]3(C[C@@H]2C)C(=O)N(Cc2ccon2)C(=O)N3c2cccc(F)c2)C=CC1
InChIInChI=1S/C28H33FN4O4/c1-19(2)37-25-9-4-6-21(14-25)17-31-12-11-28(16-20(31)3)26(34)32(18-23-10-13-36-30-23)27(35)33(28)24-8-5-7-22(29)15-24/h4-8,10,13-15,19-20,25H,9,11-12,16-18H2,1-3H3/t20-,25?,28+/m0/s1
InChIKeyNGTGFXCKAVSIAB-BZSWLZEGSA-N
XLogP4.69
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 70302278) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)OC1C=C(CN2CC[C@@]3(C[C@@H]2C)C(=O)N(Cc2ccon2)C(=O)N3c2cccc(F)c2)C=CC1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NGTGFXCKAVSIAB-BZSWLZEGSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-19(2)37-25-9-4-6-21(14-25)17-31-12-11-28(16-20(31)3)26(34)32(18-23-10-13-36-30-23)27(35)33(28)24-8-5-7-22(29)15-24/h4-8,10,13-15,19-20,25H,9,11-12,16-18H2,1-3H3/t20-,25?,28+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 508.59 g/mol, XLogP of 4.69, 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-3-(1,2-oxazol-3-ylmethyl)-8-[(3-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70302278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).