(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H25ClN2O3 — CID 42525468

IUPAC(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)N3CCC[C@@]123
InChIInChI=1S/C24H25ClN2O3/c25-19-4-1-3-16(11-19)14-26-15-18-13-20(27-8-2-7-24(18,27)23(26)28)17-5-6-21-22(12-17)30-10-9-29-21/h1,3-6,11-12,18,20H,2,7-10,13-15H2/t18-,20-,24-/m0/s1
InChIKeyJOJUGLXKHAXDGC-WXVUKLJWSA-N
MW424.93 g/mol
LogP4.05
Rot. Bonds3

About (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42525468) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42525468
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)N3CCC[C@@]123
InChIInChI=1S/C24H25ClN2O3/c25-19-4-1-3-16(11-19)14-26-15-18-13-20(27-8-2-7-24(18,27)23(26)28)17-5-6-21-22(12-17)30-10-9-29-21/h1,3-6,11-12,18,20H,2,7-10,13-15H2/t18-,20-,24-/m0/s1
InChIKeyJOJUGLXKHAXDGC-WXVUKLJWSA-N
XLogP4.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Related Compounds

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CID 45209803
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42401647
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CID 42285970
(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25377306
(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42345880
(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25480576
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
1-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17419740
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 41193616
(1S,5S,7S)-3-[(5-methylfuran-2-yl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42158205
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42525468) is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is JOJUGLXKHAXDGC-WXVUKLJWSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c25-19-4-1-3-16(11-19)14-26-15-18-13-20(27-8-2-7-24(18,27)23(26)28)17-5-6-21-22(12-17)30-10-9-29-21/h1,3-6,11-12,18,20H,2,7-10,13-15H2/t18-,20-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 424.93 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42525468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).