(6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one

C21H22ClN3O2 — CID 137432161

IUPAC(6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one
SMILESCc1ccc(CN2COC[C@@H](Cc3c[nH]c4c(Cl)cccc34)NC2=O)cc1
InChIInChI=1S/C21H22ClN3O2/c1-14-5-7-15(8-6-14)11-25-13-27-12-17(24-21(25)26)9-16-10-23-20-18(16)3-2-4-19(20)22/h2-8,10,17,23H,9,11-13H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyMJXUNAFXXCMGCB-QGZVFWFLSA-N
MW383.88 g/mol
LogP4.24
Rot. Bonds4

About (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one

(6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one (PubChem CID 137432161) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one.

Molecular Properties

Compound Name(6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one
PubChem CID137432161
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one
SMILESCc1ccc(CN2COC[C@@H](Cc3c[nH]c4c(Cl)cccc34)NC2=O)cc1
InChIInChI=1S/C21H22ClN3O2/c1-14-5-7-15(8-6-14)11-25-13-27-12-17(24-21(25)26)9-16-10-23-20-18(16)3-2-4-19(20)22/h2-8,10,17,23H,9,11-13H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyMJXUNAFXXCMGCB-QGZVFWFLSA-N
XLogP4.24
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one?
The IUPAC name of (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one (CID 137432161) is (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one.
What is the SMILES notation for (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one?
The canonical SMILES for (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one is Cc1ccc(CN2COC[C@@H](Cc3c[nH]c4c(Cl)cccc34)NC2=O)cc1.
What is the InChIKey of (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one?
The InChIKey is MJXUNAFXXCMGCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-5-7-15(8-6-14)11-25-13-27-12-17(24-21(25)26)9-16-10-23-20-18(16)3-2-4-19(20)22/h2-8,10,17,23H,9,11-13H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one?
(6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one has a molecular weight of 383.88 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(7-chloro-1H-indol-3-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3,5-oxadiazepan-4-one is sourced from PubChem (CID 137432161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).