(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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

C27H32FN5O7S — CID 66661360

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CN1CCN(S(C)(=O)=O)CC1)O3
InChIInChI=1S/C27H32FN5O7S/c1-39-12-7-29-26(35)21-24(34)22-23-25(18(14-30-22)13-17-3-5-19(28)6-4-17)40-20(16-33(23)27(21)36)15-31-8-10-32(11-9-31)41(2,37)38/h3-6,14,20,34H,7-13,15-16H2,1-2H3,(H,29,35)/t20-/m0/s1
InChIKeyZPSBHBCXUSHOTJ-FQEVSTJZSA-N
MW589.65 g/mol
LogP0.55
Rot. Bonds9

About (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 66661360) has the molecular formula C27H32FN5O7S and a molecular weight of 589.65 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 CID66661360
Molecular FormulaC27H32FN5O7S
Molecular Weight589.65 g/mol
Exact Mass589.20
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CN1CCN(S(C)(=O)=O)CC1)O3
InChIInChI=1S/C27H32FN5O7S/c1-39-12-7-29-26(35)21-24(34)22-23-25(18(14-30-22)13-17-3-5-19(28)6-4-17)40-20(16-33(23)27(21)36)15-31-8-10-32(11-9-31)41(2,37)38/h3-6,14,20,34H,7-13,15-16H2,1-2H3,(H,29,35)/t20-/m0/s1
InChIKeyZPSBHBCXUSHOTJ-FQEVSTJZSA-N
XLogP0.55
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 66661360) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 COCCNC(=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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 ZPSBHBCXUSHOTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32FN5O7S/c1-39-12-7-29-26(35)21-24(34)22-23-25(18(14-30-22)13-17-3-5-19(28)6-4-17)40-20(16-33(23)27(21)36)15-31-8-10-32(11-9-31)41(2,37)38/h3-6,14,20,34H,7-13,15-16H2,1-2H3,(H,29,35)/t20-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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?
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 589.65 g/mol, XLogP of 0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-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 66661360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).