(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one

C19H16N2O4 — CID 100921771

IUPAC(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
SMILESCOc1ccc([C@@H]2[C@@H]3COC(=O)[C@@H]3N=C3Oc4ccccc4N32)cc1
InChIInChI=1S/C19H16N2O4/c1-23-12-8-6-11(7-9-12)17-13-10-24-18(22)16(13)20-19-21(17)14-4-2-3-5-15(14)25-19/h2-9,13,16-17H,10H2,1H3/t13-,16-,17-/m1/s1
InChIKeyBFCIRQYLEKBBLF-KBRIMQKVSA-N
MW336.35 g/mol
LogP2.55
Rot. Bonds2

About (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one

(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one (PubChem CID 100921771) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one.

Molecular Properties

Compound Name(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
PubChem CID100921771
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
SMILESCOc1ccc([C@@H]2[C@@H]3COC(=O)[C@@H]3N=C3Oc4ccccc4N32)cc1
InChIInChI=1S/C19H16N2O4/c1-23-12-8-6-11(7-9-12)17-13-10-24-18(22)16(13)20-19-21(17)14-4-2-3-5-15(14)25-19/h2-9,13,16-17H,10H2,1H3/t13-,16-,17-/m1/s1
InChIKeyBFCIRQYLEKBBLF-KBRIMQKVSA-N
XLogP2.55
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one?
The IUPAC name of (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one (CID 100921771) is (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one.
What is the SMILES notation for (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one?
The canonical SMILES for (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one is COc1ccc([C@@H]2[C@@H]3COC(=O)[C@@H]3N=C3Oc4ccccc4N32)cc1.
What is the InChIKey of (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one?
The InChIKey is BFCIRQYLEKBBLF-KBRIMQKVSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-23-12-8-6-11(7-9-12)17-13-10-24-18(22)16(13)20-19-21(17)14-4-2-3-5-15(14)25-19/h2-9,13,16-17H,10H2,1H3/t13-,16-,17-/m1/s1.
What are the key properties of (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one?
(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one has a molecular weight of 336.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one is sourced from PubChem (CID 100921771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).