(1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H26N2O2 — CID 135090650

IUPAC(1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCCCc1ccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C18H26N2O2/c1-2-3-4-14-5-7-15(8-6-14)9-20-10-16-12-22-13-17(11-20)19-18(16)21/h5-8,16-17H,2-4,9-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyXQQVYARHOYDSRO-SJORKVTESA-N
MW302.42 g/mol
LogP1.98
Rot. Bonds5

About (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135090650) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135090650
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCCCc1ccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C18H26N2O2/c1-2-3-4-14-5-7-15(8-6-14)9-20-10-16-12-22-13-17(11-20)19-18(16)21/h5-8,16-17H,2-4,9-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyXQQVYARHOYDSRO-SJORKVTESA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135090650) is (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCCCc1ccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.
What is the InChIKey of (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is XQQVYARHOYDSRO-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-3-4-14-5-7-15(8-6-14)9-20-10-16-12-22-13-17(11-20)19-18(16)21/h5-8,16-17H,2-4,9-13H2,1H3,(H,19,21)/t16-,17+/m1/s1.
What are the key properties of (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 302.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(4-butylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135090650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).