[(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone

C27H20N2O3 — CID 122403156

IUPAC[(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1O[C@H]2C[C@@H]1[C@@H]1ON=C(c3c4ccccc4cc4ccccc34)[C@@H]12
InChIInChI=1S/C27H20N2O3/c30-27(16-8-2-1-3-9-16)29-21-15-22(32-29)24-25(28-31-26(21)24)23-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)23/h1-14,21-22,24,26H,15H2/t21-,22+,24+,26+/m1/s1
InChIKeyFTWFSZWQMSLYRN-MXRVMPPXSA-N
MW420.47 g/mol
LogP4.94
Rot. Bonds2

About [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone

[(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone (PubChem CID 122403156) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone
PubChem CID122403156
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Name[(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1O[C@H]2C[C@@H]1[C@@H]1ON=C(c3c4ccccc4cc4ccccc34)[C@@H]12
InChIInChI=1S/C27H20N2O3/c30-27(16-8-2-1-3-9-16)29-21-15-22(32-29)24-25(28-31-26(21)24)23-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)23/h1-14,21-22,24,26H,15H2/t21-,22+,24+,26+/m1/s1
InChIKeyFTWFSZWQMSLYRN-MXRVMPPXSA-N
XLogP4.94
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone?
The IUPAC name of [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone (CID 122403156) is [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone?
The canonical SMILES for [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone is O=C(c1ccccc1)N1O[C@H]2C[C@@H]1[C@@H]1ON=C(c3c4ccccc4cc4ccccc34)[C@@H]12.
What is the InChIKey of [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone?
The InChIKey is FTWFSZWQMSLYRN-MXRVMPPXSA-N. The full InChI is InChI=1S/C27H20N2O3/c30-27(16-8-2-1-3-9-16)29-21-15-22(32-29)24-25(28-31-26(21)24)23-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)23/h1-14,21-22,24,26H,15H2/t21-,22+,24+,26+/m1/s1.
What are the key properties of [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone?
[(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone has a molecular weight of 420.47 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S)-5-anthracen-9-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]-phenylmethanone is sourced from PubChem (CID 122403156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).