(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C21H21ClN2O3 — CID 92576160

IUPAC(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@]2(CCc3ccccc31)CCN(Cc1cc3c(cc1Cl)OCO3)C2
InChIInChI=1S/C21H21ClN2O3/c22-17-10-19-18(26-13-27-19)9-15(17)11-24-8-7-21(12-24)6-5-14-3-1-2-4-16(14)20(25)23-21/h1-4,9-10H,5-8,11-13H2,(H,23,25)/t21-/m1/s1
InChIKeyYGHXIQZNFWKSKA-OAQYLSRUSA-N
MW384.86 g/mol
LogP3.39
Rot. Bonds2

About (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 92576160) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID92576160
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@]2(CCc3ccccc31)CCN(Cc1cc3c(cc1Cl)OCO3)C2
InChIInChI=1S/C21H21ClN2O3/c22-17-10-19-18(26-13-27-19)9-15(17)11-24-8-7-21(12-24)6-5-14-3-1-2-4-16(14)20(25)23-21/h1-4,9-10H,5-8,11-13H2,(H,23,25)/t21-/m1/s1
InChIKeyYGHXIQZNFWKSKA-OAQYLSRUSA-N
XLogP3.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235862
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882
1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235857
7-benzyl-1,7-diazaspiro[4.4]nonan-2-one
CID 83823846
1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794713
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235655
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 77083186
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793510
(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 92576160) is (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1N[C@]2(CCc3ccccc31)CCN(Cc1cc3c(cc1Cl)OCO3)C2.
What is the InChIKey of (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is YGHXIQZNFWKSKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-17-10-19-18(26-13-27-19)9-15(17)11-24-8-7-21(12-24)6-5-14-3-1-2-4-16(14)20(25)23-21/h1-4,9-10H,5-8,11-13H2,(H,23,25)/t21-/m1/s1.
What are the key properties of (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 384.86 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 92576160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).