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

C21H21FN4O4 — CID 59158484

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC[C@H]1Cn2c(=O)c(C(=O)NC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C21H21FN4O4/c1-23-9-14-10-26-17-16(18(27)15(21(26)29)20(28)24-2)25-8-12(19(17)30-14)7-11-3-5-13(22)6-4-11/h3-6,8,14,23,27H,7,9-10H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyGKTGWYOCQZAWIO-AWEZNQCLSA-N
MW412.42 g/mol
LogP1.17
Rot. Bonds5

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

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 59158484) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID59158484
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC[C@H]1Cn2c(=O)c(C(=O)NC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C21H21FN4O4/c1-23-9-14-10-26-17-16(18(27)15(21(26)29)20(28)24-2)25-8-12(19(17)30-14)7-11-3-5-13(22)6-4-11/h3-6,8,14,23,27H,7,9-10H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyGKTGWYOCQZAWIO-AWEZNQCLSA-N
XLogP1.17
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 59158484) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-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)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC[C@H]1Cn2c(=O)c(C(=O)NC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is GKTGWYOCQZAWIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-23-9-14-10-26-17-16(18(27)15(21(26)29)20(28)24-2)25-8-12(19(17)30-14)7-11-3-5-13(22)6-4-11/h3-6,8,14,23,27H,7,9-10H2,1-2H3,(H,24,28)/t14-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-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 412.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-(methylaminomethyl)-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 59158484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).