(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

C34H34FN5O7 — CID 166622253

IUPAC(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cc(-c3cccc(F)c3)no2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H34FN5O7/c1-18(2)30-34(45)37-19(3)31(42)38-28(33(44)36-17-25-16-27(40-47-25)21-5-4-6-22(35)14-21)13-20-7-9-23(10-8-20)46-24-11-12-29(41)26(15-24)32(43)39-30/h4-12,14-16,18-19,28,30,41H,13,17H2,1-3H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t19-,28-,30-/m0/s1
InChIKeyZOSJDIYWUIZUMW-JTWLRGFHSA-N
MW643.67 g/mol
LogP3.60
Rot. Bonds5

About (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (PubChem CID 166622253) has the molecular formula C34H34FN5O7 and a molecular weight of 643.67 g/mol. Its IUPAC name is (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.

Molecular Properties

Compound Name(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
PubChem CID166622253
Molecular FormulaC34H34FN5O7
Molecular Weight643.67 g/mol
Exact Mass643.24
IUPAC Name(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cc(-c3cccc(F)c3)no2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H34FN5O7/c1-18(2)30-34(45)37-19(3)31(42)38-28(33(44)36-17-25-16-27(40-47-25)21-5-4-6-22(35)14-21)13-20-7-9-23(10-8-20)46-24-11-12-29(41)26(15-24)32(43)39-30/h4-12,14-16,18-19,28,30,41H,13,17H2,1-3H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t19-,28-,30-/m0/s1
InChIKeyZOSJDIYWUIZUMW-JTWLRGFHSA-N
XLogP3.60
TPSA171.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.67
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide with MolForge

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Related Compounds

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CID 166618614
(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(oxan-4-ylmethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166617626
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
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N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
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(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
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(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide
CID 135756305

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The IUPAC name of (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (CID 166622253) is (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.
What is the SMILES notation for (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The canonical SMILES for (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is CC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cc(-c3cccc(F)c3)no2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The InChIKey is ZOSJDIYWUIZUMW-JTWLRGFHSA-N. The full InChI is InChI=1S/C34H34FN5O7/c1-18(2)30-34(45)37-19(3)31(42)38-28(33(44)36-17-25-16-27(40-47-25)21-5-4-6-22(35)14-21)13-20-7-9-23(10-8-20)46-24-11-12-29(41)26(15-24)32(43)39-30/h4-12,14-16,18-19,28,30,41H,13,17H2,1-3H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t19-,28-,30-/m0/s1.
What are the key properties of (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 3.60, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is sourced from PubChem (CID 166622253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).