5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C23H25F3N2O4 — CID 52938517

IUPAC5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(C1CC1)C(=O)CCN2CC(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H25F3N2O4/c1-31-19-8-9-20-16(12-19)13-28(17-4-5-17)22(30)10-11-27(20)14-21(29)15-2-6-18(7-3-15)32-23(24,25)26/h2-3,6-9,12,17,21,29H,4-5,10-11,13-14H2,1H3
InChIKeyGUGUGUOZKYRPOI-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.03
Rot. Bonds6

About 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 52938517) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID52938517
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1)CN(C1CC1)C(=O)CCN2CC(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H25F3N2O4/c1-31-19-8-9-20-16(12-19)13-28(17-4-5-17)22(30)10-11-27(20)14-21(29)15-2-6-18(7-3-15)32-23(24,25)26/h2-3,6-9,12,17,21,29H,4-5,10-11,13-14H2,1H3
InChIKeyGUGUGUOZKYRPOI-UHFFFAOYSA-N
XLogP4.03
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 52939504
5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655738
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134787075
5-cyclopropyl-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 52939269
1-ethyl-3-[1-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]piperidin-4-yl]imidazolidin-2-one
CID 95305402
8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786761
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethoxy)anilino]ethanone
CID 55542143
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 52626231
1-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 129301440
6-methoxy-2,3,3a,4-tetrahydropyrrolo[1,2-a]indol-1-one
CID 86072442
5-cyclopropyl-8-fluoro-1-(4-fluorobenzoyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655814
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 52938517) is 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc2c(c1)CN(C1CC1)C(=O)CCN2CC(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is GUGUGUOZKYRPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-31-19-8-9-20-16(12-19)13-28(17-4-5-17)22(30)10-11-27(20)14-21(29)15-2-6-18(7-3-15)32-23(24,25)26/h2-3,6-9,12,17,21,29H,4-5,10-11,13-14H2,1H3.
What are the key properties of 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 450.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 52938517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).