[(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone

C21H17NO3 — CID 6986585

IUPAC[(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIInChI=1S/C21H17NO3/c23-21(15-7-2-1-3-8-15)22-20-16(13-25-22)12-24-18-11-10-14-6-4-5-9-17(14)19(18)20/h1-11,16,20H,12-13H2/t16-,20+/m0/s1
InChIKeyDQUSUZKQVRQLKS-OXJNMPFZSA-N
MW331.37 g/mol
LogP3.98
Rot. Bonds1

About [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone

[(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone (PubChem CID 6986585) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone.

Molecular Properties

Compound Name[(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone
PubChem CID6986585
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name[(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIInChI=1S/C21H17NO3/c23-21(15-7-2-1-3-8-15)22-20-16(13-25-22)12-24-18-11-10-14-6-4-5-9-17(14)19(18)20/h1-11,16,20H,12-13H2/t16-,20+/m0/s1
InChIKeyDQUSUZKQVRQLKS-OXJNMPFZSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone?
The IUPAC name of [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone (CID 6986585) is [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone.
What is the SMILES notation for [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone?
The canonical SMILES for [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone is O=C(c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21.
What is the InChIKey of [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone?
The InChIKey is DQUSUZKQVRQLKS-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H17NO3/c23-21(15-7-2-1-3-8-15)22-20-16(13-25-22)12-24-18-11-10-14-6-4-5-9-17(14)19(18)20/h1-11,16,20H,12-13H2/t16-,20+/m0/s1.
What are the key properties of [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone?
[(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone has a molecular weight of 331.37 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaen-16-yl]-phenylmethanone is sourced from PubChem (CID 6986585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).