methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate

C24H19NO3 — CID 46895592

IUPACmethyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)N2c3ccccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C24H19NO3/c1-27-24(26)18-15-20(16-9-3-2-4-10-16)25-19-12-6-8-14-22(19)28-21-13-7-5-11-17(21)23(18)25/h2-15,20,23H,1H3/t20-,23-/m0/s1
InChIKeyMPDKEEGORVOJSC-REWPJTCUSA-N
MW369.42 g/mol
LogP5.19
Rot. Bonds2

About methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate

methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate (PubChem CID 46895592) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate
PubChem CID46895592
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Namemethyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)N2c3ccccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C24H19NO3/c1-27-24(26)18-15-20(16-9-3-2-4-10-16)25-19-12-6-8-14-22(19)28-21-13-7-5-11-17(21)23(18)25/h2-15,20,23H,1H3/t20-,23-/m0/s1
InChIKeyMPDKEEGORVOJSC-REWPJTCUSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate (CID 46895592) is methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)N2c3ccccc3Oc3ccccc3[C@@H]12.
What is the InChIKey of methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is MPDKEEGORVOJSC-REWPJTCUSA-N. The full InChI is InChI=1S/C24H19NO3/c1-27-24(26)18-15-20(16-9-3-2-4-10-16)25-19-12-6-8-14-22(19)28-21-13-7-5-11-17(21)23(18)25/h2-15,20,23H,1H3/t20-,23-/m0/s1.
What are the key properties of methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate?
methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3-phenyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 46895592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).