6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

C27H26FN9O2 — CID 140921587

IUPAC6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1OCC(N)CO2
InChIInChI=1S/C27H26FN9O2/c1-14-19(9-33-27-26(14)38-12-16(29)13-39-27)18-6-15-7-21(32-10-20(15)25(30)24(18)28)34-22-8-17-2-4-36-5-3-31-23(36)11-37(17)35-22/h3,5-10,16H,2,4,11-13,29-30H2,1H3,(H,32,34,35)
InChIKeyRKBGDOVFDDDVFB-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.17
Rot. Bonds3

About 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (PubChem CID 140921587) has the molecular formula C27H26FN9O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.

Molecular Properties

Compound Name6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
PubChem CID140921587
Molecular FormulaC27H26FN9O2
Molecular Weight527.56 g/mol
Exact Mass527.22
IUPAC Name6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1OCC(N)CO2
InChIInChI=1S/C27H26FN9O2/c1-14-19(9-33-27-26(14)38-12-16(29)13-39-27)18-6-15-7-21(32-10-20(15)25(30)24(18)28)34-22-8-17-2-4-36-5-3-31-23(36)11-37(17)35-22/h3,5-10,16H,2,4,11-13,29-30H2,1H3,(H,32,34,35)
InChIKeyRKBGDOVFDDDVFB-UHFFFAOYSA-N
XLogP3.17
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine with MolForge

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Related Compounds

7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
CID 142447867
3-[(4R)-4-fluoro-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl]-6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-2,7-naphthyridine-1,6-diamine
CID 139468903
8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide
CID 135343038
6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-3-(2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)-2,7-naphthyridine-1,6-diamine
CID 139469040
2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342832
2-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 175848739
2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-(trideuteriomethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342477
2-[[8-amino-7-fluoro-6-(7-methyl-2,2-dioxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343345
2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 175848794
N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide
CID 135343683
2-[[8-amino-6-(3-hydroxy-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135345210
2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343215

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The IUPAC name of 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (CID 140921587) is 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.
What is the SMILES notation for 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The canonical SMILES for 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1OCC(N)CO2.
What is the InChIKey of 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The InChIKey is RKBGDOVFDDDVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O2/c1-14-19(9-33-27-26(14)38-12-16(29)13-39-27)18-6-15-7-21(32-10-20(15)25(30)24(18)28)34-22-8-17-2-4-36-5-3-31-23(36)11-37(17)35-22/h3,5-10,16H,2,4,11-13,29-30H2,1H3,(H,32,34,35).
What are the key properties of 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine has a molecular weight of 527.56 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-9-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-yl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is sourced from PubChem (CID 140921587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).