(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H33FN6O3 — CID 59590287

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)C(=O)N(Cc2ncnn2C)C(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C28H33FN6O3/c1-19(2)38-24-10-5-7-21(13-24)16-33-12-11-28(15-20(33)3)26(36)34(17-25-30-18-31-32(25)4)27(37)35(28)23-9-6-8-22(29)14-23/h5-10,13-14,18-20H,11-12,15-17H2,1-4H3/t20-,28+/m0/s1
InChIKeyHVBAWMCSUFGVOO-WTYVLRPYSA-N
MW520.61 g/mol
LogP4.13
Rot. Bonds7

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

(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 59590287) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID59590287
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)C(=O)N(Cc2ncnn2C)C(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C28H33FN6O3/c1-19(2)38-24-10-5-7-21(13-24)16-33-12-11-28(15-20(33)3)26(36)34(17-25-30-18-31-32(25)4)27(37)35(28)23-9-6-8-22(29)14-23/h5-10,13-14,18-20H,11-12,15-17H2,1-4H3/t20-,28+/m0/s1
InChIKeyHVBAWMCSUFGVOO-WTYVLRPYSA-N
XLogP4.13
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 24938029
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59590294
N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide
CID 24938276
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
(2'S,7R)-2'-methyl-6-(3-methylphenyl)-2-propan-2-yl-1'-[(3-propan-2-yloxyphenyl)methyl]spiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one
CID 71263086
1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 68999832
(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
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224
1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 24956638

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 59590287) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)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-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)C(=O)N(Cc2ncnn2C)C(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is HVBAWMCSUFGVOO-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-19(2)38-24-10-5-7-21(13-24)16-33-12-11-28(15-20(33)3)26(36)34(17-25-30-18-31-32(25)4)27(37)35(28)23-9-6-8-22(29)14-23/h5-10,13-14,18-20H,11-12,15-17H2,1-4H3/t20-,28+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 520.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59590287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).