[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone

C18H14BrNO2 — CID 10450887

IUPAC[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H]2C[C@@H]3O[C@@H]3c3c(Br)ccc1c32
InChIInChI=1S/C18H14BrNO2/c19-12-6-7-13-15-11(8-14-17(22-14)16(12)15)9-20(13)18(21)10-4-2-1-3-5-10/h1-7,11,14,17H,8-9H2/t11-,14-,17-/m0/s1
InChIKeyJACUOVMMZAKJBG-YLVFBTJISA-N
MW356.22 g/mol
LogP4.04
Rot. Bonds1

About [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone

[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone (PubChem CID 10450887) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone
PubChem CID10450887
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H]2C[C@@H]3O[C@@H]3c3c(Br)ccc1c32
InChIInChI=1S/C18H14BrNO2/c19-12-6-7-13-15-11(8-14-17(22-14)16(12)15)9-20(13)18(21)10-4-2-1-3-5-10/h1-7,11,14,17H,8-9H2/t11-,14-,17-/m0/s1
InChIKeyJACUOVMMZAKJBG-YLVFBTJISA-N
XLogP4.04
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
CID 14427877
[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 11762535
[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
CID 10266284
(4-amino-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl)-phenylmethanone
CID 15712470
[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 15712475
[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 14832039
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
1-benzoyl-6-methoxy-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 15712466
[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 57316133
3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
CID 67742872
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
3-benzoyl-3-azabicyclo[4.1.0]heptan-4-one
CID 23466259

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone?
The IUPAC name of [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone (CID 10450887) is [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone.
What is the SMILES notation for [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone?
The canonical SMILES for [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H]2C[C@@H]3O[C@@H]3c3c(Br)ccc1c32.
What is the InChIKey of [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone?
The InChIKey is JACUOVMMZAKJBG-YLVFBTJISA-N. The full InChI is InChI=1S/C18H14BrNO2/c19-12-6-7-13-15-11(8-14-17(22-14)16(12)15)9-20(13)18(21)10-4-2-1-3-5-10/h1-7,11,14,17H,8-9H2/t11-,14-,17-/m0/s1.
What are the key properties of [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone?
[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone has a molecular weight of 356.22 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone is sourced from PubChem (CID 10450887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).