[1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

C26H26F2N6O3 — CID 146488286

IUPAC[1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CN(C(=O)C5CC5F)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C26H26F2N6O3/c1-12-17(8-31-20-3-2-4-30-24(12)20)15-5-13-6-21(32-9-18(13)23(29)22(15)28)33-26(36)37-14-10-34(11-14)25(35)16-7-19(16)27/h5-6,8-9,14,16,19,30H,2-4,7,10-11,29H2,1H3,(H,32,33,36)
InChIKeyAAYJMYVUWXTXAX-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.80
Rot. Bonds4

About [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

[1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146488286) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146488286
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name[1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CN(C(=O)C5CC5F)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C26H26F2N6O3/c1-12-17(8-31-20-3-2-4-30-24(12)20)15-5-13-6-21(32-9-18(13)23(29)22(15)28)33-26(36)37-14-10-34(11-14)25(35)16-7-19(16)27/h5-6,8-9,14,16,19,30H,2-4,7,10-11,29H2,1H3,(H,32,33,36)
InChIKeyAAYJMYVUWXTXAX-UHFFFAOYSA-N
XLogP3.80
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146488286) is [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CN(C(=O)C5CC5F)C4)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The InChIKey is AAYJMYVUWXTXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-12-17(8-31-20-3-2-4-30-24(12)20)15-5-13-6-21(32-9-18(13)23(29)22(15)28)33-26(36)37-14-10-34(11-14)25(35)16-7-19(16)27/h5-6,8-9,14,16,19,30H,2-4,7,10-11,29H2,1H3,(H,32,33,36).
What are the key properties of [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
[1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 508.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorocyclopropanecarbonyl)azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146488286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).