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

C22H17N3O3 — CID 71814236

IUPACphenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone
SMILESO=C(c1ccccc1)N1O[C@H]2C[C@@H]1[C@@H]1ON=C(c3ccc4ccccc4n3)[C@@H]12
InChIInChI=1S/C22H17N3O3/c26-22(14-7-2-1-3-8-14)25-17-12-18(28-25)19-20(24-27-21(17)19)16-11-10-13-6-4-5-9-15(13)23-16/h1-11,17-19,21H,12H2/t17-,18+,19+,21+/m1/s1
InChIKeyMBUIFLLCUSWCQR-JKBKZWBZSA-N
MW371.40 g/mol
LogP3.18
Rot. Bonds2

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

phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone (PubChem CID 71814236) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone
PubChem CID71814236
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Namephenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone
SMILESO=C(c1ccccc1)N1O[C@H]2C[C@@H]1[C@@H]1ON=C(c3ccc4ccccc4n3)[C@@H]12
InChIInChI=1S/C22H17N3O3/c26-22(14-7-2-1-3-8-14)25-17-12-18(28-25)19-20(24-27-21(17)19)16-11-10-13-6-4-5-9-15(13)23-16/h1-11,17-19,21H,12H2/t17-,18+,19+,21+/m1/s1
InChIKeyMBUIFLLCUSWCQR-JKBKZWBZSA-N
XLogP3.18
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone?
The IUPAC name of phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone (CID 71814236) is phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone.
What is the SMILES notation for phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone?
The canonical SMILES for phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone is O=C(c1ccccc1)N1O[C@H]2C[C@@H]1[C@@H]1ON=C(c3ccc4ccccc4n3)[C@@H]12.
What is the InChIKey of phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone?
The InChIKey is MBUIFLLCUSWCQR-JKBKZWBZSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(14-7-2-1-3-8-14)25-17-12-18(28-25)19-20(24-27-21(17)19)16-11-10-13-6-4-5-9-15(13)23-16/h1-11,17-19,21H,12H2/t17-,18+,19+,21+/m1/s1.
What are the key properties of phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone?
phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone has a molecular weight of 371.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1R,2R,6R,7S)-5-quinolin-2-yl-3,8-dioxa-4,9-diazatricyclo[5.2.1.02,6]dec-4-en-9-yl]methanone is sourced from PubChem (CID 71814236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).