2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone

C23H23NO4 — CID 9490267

IUPAC2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H23NO4/c25-23(18-13-17-5-1-2-7-20(17)28-15-18)24-10-3-6-19(24)16-8-9-21-22(14-16)27-12-4-11-26-21/h1-2,5,7-9,13-14,19H,3-4,6,10-12,15H2/t19-/m0/s1
InChIKeyKQDGXOBISKRVBT-IBGZPJMESA-N
MW377.44 g/mol
LogP3.99
Rot. Bonds2

About 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone

2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone (PubChem CID 9490267) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
PubChem CID9490267
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H23NO4/c25-23(18-13-17-5-1-2-7-20(17)28-15-18)24-10-3-6-19(24)16-8-9-21-22(14-16)27-12-4-11-26-21/h1-2,5,7-9,13-14,19H,3-4,6,10-12,15H2/t19-/m0/s1
InChIKeyKQDGXOBISKRVBT-IBGZPJMESA-N
XLogP3.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-chromen-3-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 9291396
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 18097487
2H-chromen-3-yl-(2-methylpiperidin-1-yl)methanone
CID 22578416
[(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
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(6-chloro-2H-chromen-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 24517923
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95639235

Frequently Asked Questions

What is the IUPAC name of 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone (CID 9490267) is 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone is O=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KQDGXOBISKRVBT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO4/c25-23(18-13-17-5-1-2-7-20(17)28-15-18)24-10-3-6-19(24)16-8-9-21-22(14-16)27-12-4-11-26-21/h1-2,5,7-9,13-14,19H,3-4,6,10-12,15H2/t19-/m0/s1.
What are the key properties of 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone has a molecular weight of 377.44 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 9490267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).