(3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C26H31FN4O5 — CID 66660928

IUPAC(3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCCN(CC)C[C@H]1Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C26H31FN4O5/c1-4-30(5-2)14-19-15-31-22-21(23(32)20(26(31)34)25(33)28-10-11-35-3)29-13-17(24(22)36-19)12-16-6-8-18(27)9-7-16/h6-9,13,19,32H,4-5,10-12,14-15H2,1-3H3,(H,28,33)/t19-/m0/s1
InChIKeyUOABLWFTAODZIY-IBGZPJMESA-N
MW498.56 g/mol
LogP2.31
Rot. Bonds10

About (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

(3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 66660928) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name(3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID66660928
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Name(3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCCN(CC)C[C@H]1Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C26H31FN4O5/c1-4-30(5-2)14-19-15-31-22-21(23(32)20(26(31)34)25(33)28-10-11-35-3)29-13-17(24(22)36-19)12-16-6-8-18(27)9-7-16/h6-9,13,19,32H,4-5,10-12,14-15H2,1-3H3,(H,28,33)/t19-/m0/s1
InChIKeyUOABLWFTAODZIY-IBGZPJMESA-N
XLogP2.31
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 66660928) is (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CCN(CC)C[C@H]1Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is UOABLWFTAODZIY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-4-30(5-2)14-19-15-31-22-21(23(32)20(26(31)34)25(33)28-10-11-35-3)29-13-17(24(22)36-19)12-16-6-8-18(27)9-7-16/h6-9,13,19,32H,4-5,10-12,14-15H2,1-3H3,(H,28,33)/t19-/m0/s1.
What are the key properties of (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(diethylaminomethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 66660928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).