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

C25H28FN5O6S — CID 54748834

IUPAC(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN1CCN(S(C)(=O)=O)CC1)O3
InChIInChI=1S/C25H28FN5O6S/c1-27-24(33)19-22(32)20-21-23(16(12-28-20)11-15-3-5-17(26)6-4-15)37-18(14-31(21)25(19)34)13-29-7-9-30(10-8-29)38(2,35)36/h3-6,12,18,32H,7-11,13-14H2,1-2H3,(H,27,33)/t18-/m1/s1
InChIKeyYAXRDAPJGCXCHT-GOSISDBHSA-N
MW545.59 g/mol
LogP0.53
Rot. Bonds6

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

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748834) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-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(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748834
Molecular FormulaC25H28FN5O6S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN1CCN(S(C)(=O)=O)CC1)O3
InChIInChI=1S/C25H28FN5O6S/c1-27-24(33)19-22(32)20-21-23(16(12-28-20)11-15-3-5-17(26)6-4-15)37-18(14-31(21)25(19)34)13-29-7-9-30(10-8-29)38(2,35)36/h3-6,12,18,32H,7-11,13-14H2,1-2H3,(H,27,33)/t18-/m1/s1
InChIKeyYAXRDAPJGCXCHT-GOSISDBHSA-N
XLogP0.53
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-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 (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748834) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-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 (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-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 (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN1CCN(S(C)(=O)=O)CC1)O3.
What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is YAXRDAPJGCXCHT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-27-24(33)19-22(32)20-21-23(16(12-28-20)11-15-3-5-17(26)6-4-15)37-18(14-31(21)25(19)34)13-29-7-9-30(10-8-29)38(2,35)36/h3-6,12,18,32H,7-11,13-14H2,1-2H3,(H,27,33)/t18-/m1/s1.
What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-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 545.59 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-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 54748834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).