ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C30H27FN2O6 — CID 58426765

IUPACethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
InChIInChI=1S/C30H27FN2O6/c1-3-22(34)23-16-33-26-25(32-15-20(27(26)39-23)14-18-10-12-21(31)13-11-18)28(24(29(33)35)30(36)37-4-2)38-17-19-8-6-5-7-9-19/h5-13,15,23H,3-4,14,16-17H2,1-2H3/t23-/m1/s1
InChIKeyHMQZLYJBGCYIKR-HSZRJFAPSA-N
MW530.55 g/mol
LogP4.62
Rot. Bonds9

About ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 58426765) has the molecular formula C30H27FN2O6 and a molecular weight of 530.55 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID58426765
Molecular FormulaC30H27FN2O6
Molecular Weight530.55 g/mol
Exact Mass530.19
IUPAC Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
InChIInChI=1S/C30H27FN2O6/c1-3-22(34)23-16-33-26-25(32-15-20(27(26)39-23)14-18-10-12-21(31)13-11-18)28(24(29(33)35)30(36)37-4-2)38-17-19-8-6-5-7-9-19/h5-13,15,23H,3-4,14,16-17H2,1-2H3/t23-/m1/s1
InChIKeyHMQZLYJBGCYIKR-HSZRJFAPSA-N
XLogP4.62
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 58426765) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3.
What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is HMQZLYJBGCYIKR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H27FN2O6/c1-3-22(34)23-16-33-26-25(32-15-20(27(26)39-23)14-18-10-12-21(31)13-11-18)28(24(29(33)35)30(36)37-4-2)38-17-19-8-6-5-7-9-19/h5-13,15,23H,3-4,14,16-17H2,1-2H3/t23-/m1/s1.
What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 58426765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).