3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate

C32H28FN3O7 — CID 139703990

IUPAC3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESO=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCCOC(=O)N2c3ccccc3CCc3ccccc32)OC1=O
InChIInChI=1S/C32H28FN3O7/c33-23-12-13-24-27(18-23)43-34-28(24)22-14-16-35(32(19-22)41-29(37)30(38)42-32)15-5-17-40-31(39)36-25-8-3-1-6-20(25)10-11-21-7-2-4-9-26(21)36/h1-4,6-9,12-13,18,22H,5,10-11,14-17,19H2
InChIKeyOMJXJYFMRIKNMQ-UHFFFAOYSA-N
MW585.59 g/mol
LogP5.36
Rot. Bonds5

About 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate

3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (PubChem CID 139703990) has the molecular formula C32H28FN3O7 and a molecular weight of 585.59 g/mol. Its IUPAC name is 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Name3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
PubChem CID139703990
Molecular FormulaC32H28FN3O7
Molecular Weight585.59 g/mol
Exact Mass585.19
IUPAC Name3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESO=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCCOC(=O)N2c3ccccc3CCc3ccccc32)OC1=O
InChIInChI=1S/C32H28FN3O7/c33-23-12-13-24-27(18-23)43-34-28(24)22-14-16-35(32(19-22)41-29(37)30(38)42-32)15-5-17-40-31(39)36-25-8-3-1-6-20(25)10-11-21-7-2-4-9-26(21)36/h1-4,6-9,12-13,18,22H,5,10-11,14-17,19H2
InChIKeyOMJXJYFMRIKNMQ-UHFFFAOYSA-N
XLogP5.36
TPSA111.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate with MolForge

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Related Compounds

(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 18467371
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride
CID 158688276
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one
CID 146669290
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone
CID 67636151
[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 69207299
1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione
CID 71500717

Frequently Asked Questions

What is the IUPAC name of 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (CID 139703990) is 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCCOC(=O)N2c3ccccc3CCc3ccccc32)OC1=O.
What is the InChIKey of 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is OMJXJYFMRIKNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O7/c33-23-12-13-24-27(18-23)43-34-28(24)22-14-16-35(32(19-22)41-29(37)30(38)42-32)15-5-17-40-31(39)36-25-8-3-1-6-20(25)10-11-21-7-2-4-9-26(21)36/h1-4,6-9,12-13,18,22H,5,10-11,14-17,19H2.
What are the key properties of 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 585.59 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 139703990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).