[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

C23H25ClN2O3 — CID 8968322

IUPAC[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C23H25ClN2O3/c24-20-2-4-22-18(13-20)12-19(15-29-22)23(27)26-8-6-25(7-9-26)14-16-1-3-21-17(11-16)5-10-28-21/h1-4,11,13,19H,5-10,12,14-15H2/t19-/m0/s1
InChIKeyNJUFTZBWEQCQHH-IBGZPJMESA-N
MW412.92 g/mol
LogP3.17
Rot. Bonds3

About [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 8968322) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID8968322
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C23H25ClN2O3/c24-20-2-4-22-18(13-20)12-19(15-29-22)23(27)26-8-6-25(7-9-26)14-16-1-3-21-17(11-16)5-10-28-21/h1-4,11,13,19H,5-10,12,14-15H2/t19-/m0/s1
InChIKeyNJUFTZBWEQCQHH-IBGZPJMESA-N
XLogP3.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
1-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882453
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 126775379
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55914109
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 8968410

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (CID 8968322) is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is NJUFTZBWEQCQHH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-20-2-4-22-18(13-20)12-19(15-29-22)23(27)26-8-6-25(7-9-26)14-16-1-3-21-17(11-16)5-10-28-21/h1-4,11,13,19H,5-10,12,14-15H2/t19-/m0/s1.
What are the key properties of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 412.92 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 8968322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).