(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H20ClN3O2 — CID 135093304

IUPAC(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)[nH]c2c(Cl)cccc12
InChIInChI=1S/C17H20ClN3O2/c1-10-13-3-2-4-14(18)16(13)20-15(10)7-21-5-11-8-23-9-12(6-21)19-17(11)22/h2-4,11-12,20H,5-9H2,1H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyRZZLQYILEQMLIT-NEPJUHHUSA-N
MW333.82 g/mol
LogP2.08
Rot. Bonds2

About (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135093304) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135093304
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)[nH]c2c(Cl)cccc12
InChIInChI=1S/C17H20ClN3O2/c1-10-13-3-2-4-14(18)16(13)20-15(10)7-21-5-11-8-23-9-12(6-21)19-17(11)22/h2-4,11-12,20H,5-9H2,1H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyRZZLQYILEQMLIT-NEPJUHHUSA-N
XLogP2.08
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135093304) is (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)[nH]c2c(Cl)cccc12.
What is the InChIKey of (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is RZZLQYILEQMLIT-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-10-13-3-2-4-14(18)16(13)20-15(10)7-21-5-11-8-23-9-12(6-21)19-17(11)22/h2-4,11-12,20H,5-9H2,1H3,(H,19,22)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 333.82 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135093304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).