11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C21H22FN3O4 — CID 130227745

IUPAC11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cc(F)c3c(c2)OCCC2(CC2)O3)cc2n1CC1CCCN21
InChIInChI=1S/C21H22FN3O4/c22-15-8-13(9-16-19(15)29-21(3-4-21)5-7-27-16)12-28-17-10-18-24-6-1-2-14(24)11-25(18)20(26)23-17/h8-10,14H,1-7,11-12H2
InChIKeyRQMAULFEQGCUBT-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.64
Rot. Bonds3

About 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 130227745) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID130227745
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cc(F)c3c(c2)OCCC2(CC2)O3)cc2n1CC1CCCN21
InChIInChI=1S/C21H22FN3O4/c22-15-8-13(9-16-19(15)29-21(3-4-21)5-7-27-16)12-28-17-10-18-24-6-1-2-14(24)11-25(18)20(26)23-17/h8-10,14H,1-7,11-12H2
InChIKeyRQMAULFEQGCUBT-UHFFFAOYSA-N
XLogP2.64
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 130227745) is 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(OCc2cc(F)c3c(c2)OCCC2(CC2)O3)cc2n1CC1CCCN21.
What is the InChIKey of 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is RQMAULFEQGCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-15-8-13(9-16-19(15)29-21(3-4-21)5-7-27-16)12-28-17-10-18-24-6-1-2-14(24)11-25(18)20(26)23-17/h8-10,14H,1-7,11-12H2.
What are the key properties of 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 399.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 130227745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).