3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one

C23H21NO5 — CID 18097487

IUPAC3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H21NO5/c25-22(17-13-16-5-1-2-7-19(16)29-23(17)26)24-10-3-6-18(24)15-8-9-20-21(14-15)28-12-4-11-27-20/h1-2,5,7-9,13-14,18H,3-4,6,10-12H2
InChIKeyUGNHMBCMGNTNGY-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.93
Rot. Bonds2

About 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one

3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 18097487) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID18097487
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H21NO5/c25-22(17-13-16-5-1-2-7-19(16)29-23(17)26)24-10-3-6-18(24)15-8-9-20-21(14-15)28-12-4-11-27-20/h1-2,5,7-9,13-14,18H,3-4,6,10-12H2
InChIKeyUGNHMBCMGNTNGY-UHFFFAOYSA-N
XLogP3.93
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one
CID 95788781
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 42893307
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone
CID 17421277
2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 9490267
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
3-[3-(4-fluorophenyl)morpholine-4-carbonyl]chromen-2-one
CID 110663809
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one (CID 18097487) is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is UGNHMBCMGNTNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c25-22(17-13-16-5-1-2-7-19(16)29-23(17)26)24-10-3-6-18(24)15-8-9-20-21(14-15)28-12-4-11-27-20/h1-2,5,7-9,13-14,18H,3-4,6,10-12H2.
What are the key properties of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one?
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 391.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 18097487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).