5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C20H21F2N3O5 — CID 70656338

IUPAC5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1OC(F)F)CN(C1CC1)C(=O)CCN2C(=O)c1cc(C)no1
InChIInChI=1S/C20H21F2N3O5/c1-11-9-16(30-23-11)19(27)24-8-7-17(26)25(12-3-4-12)10-13-14(24)5-6-15(28-2)18(13)29-20(21)22/h5-6,9,12,20H,3-4,7-8,10H2,1-2H3
InChIKeyBNZCMKDACRELMZ-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.13
Rot. Bonds5

About 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70656338) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 g/mol. Its IUPAC name is 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70656338
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1OC(F)F)CN(C1CC1)C(=O)CCN2C(=O)c1cc(C)no1
InChIInChI=1S/C20H21F2N3O5/c1-11-9-16(30-23-11)19(27)24-8-7-17(26)25(12-3-4-12)10-13-14(24)5-6-15(28-2)18(13)29-20(21)22/h5-6,9,12,20H,3-4,7-8,10H2,1-2H3
InChIKeyBNZCMKDACRELMZ-UHFFFAOYSA-N
XLogP3.13
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70656684
5-cyclopropyl-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 52939269
15-cyclopropyl-11-(1,2-oxazole-5-carbonyl)-3,6-dioxa-11,15-diazatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),8-trien-14-one
CID 52939152
2-(3-methyl-1,2-oxazole-5-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 66866376
5-cyclopropyl-8-fluoro-1-(4-fluorobenzoyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655814
2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl-(3-methyl-1,2-oxazol-5-yl)methanone
CID 75376530
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CID 110720744
6-methyl-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydroquinolin-4-one
CID 110634843
[4-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 63596014
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
(3-methyl-1,2-oxazol-5-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 136512064
(3-methyl-1,2-oxazol-5-yl)-[(7S)-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 1256617

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70656338) is 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc2c(c1OC(F)F)CN(C1CC1)C(=O)CCN2C(=O)c1cc(C)no1.
What is the InChIKey of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is BNZCMKDACRELMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c1-11-9-16(30-23-11)19(27)24-8-7-17(26)25(12-3-4-12)10-13-14(24)5-6-15(28-2)18(13)29-20(21)22/h5-6,9,12,20H,3-4,7-8,10H2,1-2H3.
What are the key properties of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 421.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70656338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).