8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C24H23FN6O4 — CID 143541629

IUPAC8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)N=O)cn1c23
InChIInChI=1S/C24H23FN6O4/c1-24(2)11-35-22-19(27-8-5-9-30-12-28-14-6-3-4-7-15(14)30)17(25)18(26)16-20(22)31(24)10-13(21(16)32)23(33)29-34/h3-4,6-7,10,12,27H,5,8-9,11,26H2,1-2H3
InChIKeyJVRQDHMZVYEJPB-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.61
Rot. Bonds6

About 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 143541629) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID143541629
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)N=O)cn1c23
InChIInChI=1S/C24H23FN6O4/c1-24(2)11-35-22-19(27-8-5-9-30-12-28-14-6-3-4-7-15(14)30)17(25)18(26)16-20(22)31(24)10-13(21(16)32)23(33)29-34/h3-4,6-7,10,12,27H,5,8-9,11,26H2,1-2H3
InChIKeyJVRQDHMZVYEJPB-UHFFFAOYSA-N
XLogP3.61
TPSA133.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-{[2-(Dimethylamino)ethyl]amino}-8-Methoxy-6h-Imidazo[4,5,1-De]acridin-6-One
CID 11681568
5-((2-(Diethylamino)ethyl)amino)-10-methoxy-6H-imidazo[4,5,1-de]acridin-6-one
CID 378419
WH2PZ15Ppn
CID 438550
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 57403459
(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 57403470
2-(2-Fluorophenyl)-3-[4-[2-(2-methylbenzimidazol-1-yl)ethoxy]phenyl]-1,2-dihydroquinazolin-4-one
CID 137654310
2-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
CID 54757396
(2S)-8-amino-7-fluoro-N'-hydroxy-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboximidamide
CID 57398214
10-[3-(Diethylamino)propylamino]-5-methoxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 15680109
10-[3-(Dimethylamino)propylamino]-5-methoxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 438552
3-(4-imidazol-1-ylbutoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide
CID 145992224
1-{4-[4-(3-Imidazol-1-yl-propoxy)-2-methyl-phenylamino]-8-methoxy-quinolin-3-yl}-butan-1-one
CID 9981591

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 143541629) is 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CC1(C)COc2c(NCCCn3cnc4ccccc43)c(F)c(N)c3c(=O)c(C(=O)N=O)cn1c23.
What is the InChIKey of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is JVRQDHMZVYEJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-24(2)11-35-22-19(27-8-5-9-30-12-28-14-6-3-4-7-15(14)30)17(25)18(26)16-20(22)31(24)10-13(21(16)32)23(33)29-34/h3-4,6-7,10,12,27H,5,8-9,11,26H2,1-2H3.
What are the key properties of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2,2-dimethyl-N,10-dioxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 143541629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).