(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C30H25NO4 — CID 11662660

IUPAC(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@H](c1ccccc1OCc1ccccc1)N2c1ccccc1
InChIInChI=1S/C30H25NO4/c1-33-30-25-18-10-8-16-23(25)28(32)29(35-30)27(31(30)22-14-6-3-7-15-22)24-17-9-11-19-26(24)34-20-21-12-4-2-5-13-21/h2-19,27,29H,20H2,1H3/t27-,29+,30+/m0/s1
InChIKeyIMQRYDAYHPLRCN-GNSPLJBXSA-N
MW463.53 g/mol
LogP5.87
Rot. Bonds6

About (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 11662660) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID11662660
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@H](c1ccccc1OCc1ccccc1)N2c1ccccc1
InChIInChI=1S/C30H25NO4/c1-33-30-25-18-10-8-16-23(25)28(32)29(35-30)27(31(30)22-14-6-3-7-15-22)24-17-9-11-19-26(24)34-20-21-12-4-2-5-13-21/h2-19,27,29H,20H2,1H3/t27-,29+,30+/m0/s1
InChIKeyIMQRYDAYHPLRCN-GNSPLJBXSA-N
XLogP5.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Launch Full Analysis

Related Compounds

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3-(methylaminomethyl)-4-(2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 11662660) is (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@H](c1ccccc1OCc1ccccc1)N2c1ccccc1.
What is the InChIKey of (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is IMQRYDAYHPLRCN-GNSPLJBXSA-N. The full InChI is InChI=1S/C30H25NO4/c1-33-30-25-18-10-8-16-23(25)28(32)29(35-30)27(31(30)22-14-6-3-7-15-22)24-17-9-11-19-26(24)34-20-21-12-4-2-5-13-21/h2-19,27,29H,20H2,1H3/t27-,29+,30+/m0/s1.
What are the key properties of (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 463.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 11662660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).