[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid

C18H20BrN3O3 — CID 68529464

IUPAC[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(CC2Cn3c(=O)ccc4ccc(Br)c2c43)CC1
InChIInChI=1S/C18H20BrN3O3/c19-14-3-1-11-2-4-15(23)22-10-12(16(14)17(11)22)9-21-7-5-13(6-8-21)20-18(24)25/h1-4,12-13,20H,5-10H2,(H,24,25)
InChIKeyPOXSZDVUKSRBPO-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.59
Rot. Bonds3

About [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid

[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 68529464) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID68529464
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(CC2Cn3c(=O)ccc4ccc(Br)c2c43)CC1
InChIInChI=1S/C18H20BrN3O3/c19-14-3-1-11-2-4-15(23)22-10-12(16(14)17(11)22)9-21-7-5-13(6-8-21)20-18(24)25/h1-4,12-13,20H,5-10H2,(H,24,25)
InChIKeyPOXSZDVUKSRBPO-UHFFFAOYSA-N
XLogP2.59
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid with MolForge

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Related Compounds

[1-[(5-cyano-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 67548902
(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 59355197
(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid
CID 91800623
[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 68709399
(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 91800624
(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)carbamic acid
CID 118556725
(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 68600269
(3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 25101878
3-[[4-(5,6-dihydrofuro[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891350
3-[[4-(2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891049
6-[[[1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24890996
5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 89233111

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid (CID 68529464) is [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(CC2Cn3c(=O)ccc4ccc(Br)c2c43)CC1.
What is the InChIKey of [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is POXSZDVUKSRBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c19-14-3-1-11-2-4-15(23)22-10-12(16(14)17(11)22)9-21-7-5-13(6-8-21)20-18(24)25/h1-4,12-13,20H,5-10H2,(H,24,25).
What are the key properties of [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 406.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68529464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).