(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride

C29H36ClFN4O2 — CID 173018933

IUPAC(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
SMILESC[C@H]1C[C@H]1Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)/C(=N/C2CCC2)NC(=O)N3c2cccc(F)c2)c1.Cl
InChIInChI=1S/C29H35FN4O2.ClH/c1-19-14-26(19)36-25-11-3-6-21(15-25)18-33-13-12-29(17-20(33)2)27(31-23-8-5-9-23)32-28(35)34(29)24-10-4-7-22(30)16-24;/h3-4,6-7,10-11,15-16,19-20,23,26H,5,8-9,12-14,17-18H2,1-2H3,(H,31,32,35);1H/t19-,20-,26+,29+;/m0./s1
InChIKeyVXSKGDDKDCUTIL-QPZCMFHFSA-N
MW527.08 g/mol
LogP5.94
Rot. Bonds6

About (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride

(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 173018933) has the molecular formula C29H36ClFN4O2 and a molecular weight of 527.08 g/mol. Its IUPAC name is (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID173018933
Molecular FormulaC29H36ClFN4O2
Molecular Weight527.08 g/mol
Exact Mass526.25
IUPAC Name(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
SMILESC[C@H]1C[C@H]1Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)/C(=N/C2CCC2)NC(=O)N3c2cccc(F)c2)c1.Cl
InChIInChI=1S/C29H35FN4O2.ClH/c1-19-14-26(19)36-25-11-3-6-21(15-25)18-33-13-12-29(17-20(33)2)27(31-23-8-5-9-23)32-28(35)34(29)24-10-4-7-22(30)16-24;/h3-4,6-7,10-11,15-16,19-20,23,26H,5,8-9,12-14,17-18H2,1-2H3,(H,31,32,35);1H/t19-,20-,26+,29+;/m0./s1
InChIKeyVXSKGDDKDCUTIL-QPZCMFHFSA-N
XLogP5.94
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.08
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride (CID 173018933) is (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride is C[C@H]1C[C@H]1Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)/C(=N/C2CCC2)NC(=O)N3c2cccc(F)c2)c1.Cl.
What is the InChIKey of (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is VXSKGDDKDCUTIL-QPZCMFHFSA-N. The full InChI is InChI=1S/C29H35FN4O2.ClH/c1-19-14-26(19)36-25-11-3-6-21(15-25)18-33-13-12-29(17-20(33)2)27(31-23-8-5-9-23)32-28(35)34(29)24-10-4-7-22(30)16-24;/h3-4,6-7,10-11,15-16,19-20,23,26H,5,8-9,12-14,17-18H2,1-2H3,(H,31,32,35);1H/t19-,20-,26+,29+;/m0./s1.
What are the key properties of (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 527.08 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 173018933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).