(4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol

C27H25FN8O — CID 158484045

IUPAC(4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3cc2F)cnc2c1NCC[C@@H]2O
InChIInChI=1S/C27H25FN8O/c1-15-20(13-32-27-22(37)2-4-30-26(15)27)19-8-16-10-23(31-12-17(16)9-21(19)28)33-24-11-18-3-6-35-7-5-29-25(35)14-36(18)34-24/h5,7-13,22,30,37H,2-4,6,14H2,1H3,(H,31,33,34)/t22-/m0/s1
InChIKeyHHWHUJSMZDAYDL-QFIPXVFZSA-N
MW496.55 g/mol
LogP4.33
Rot. Bonds3

About (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol

(4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol (PubChem CID 158484045) has the molecular formula C27H25FN8O and a molecular weight of 496.55 g/mol. Its IUPAC name is (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol.

Molecular Properties

Compound Name(4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol
PubChem CID158484045
Molecular FormulaC27H25FN8O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Name(4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3cc2F)cnc2c1NCC[C@@H]2O
InChIInChI=1S/C27H25FN8O/c1-15-20(13-32-27-22(37)2-4-30-26(15)27)19-8-16-10-23(31-12-17(16)9-21(19)28)33-24-11-18-3-6-35-7-5-29-25(35)14-36(18)34-24/h5,7-13,22,30,37H,2-4,6,14H2,1H3,(H,31,33,34)/t22-/m0/s1
InChIKeyHHWHUJSMZDAYDL-QFIPXVFZSA-N
XLogP4.33
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
The IUPAC name of (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol (CID 158484045) is (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol.
What is the SMILES notation for (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
The canonical SMILES for (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3cc2F)cnc2c1NCC[C@@H]2O.
What is the InChIKey of (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
The InChIKey is HHWHUJSMZDAYDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25FN8O/c1-15-20(13-32-27-22(37)2-4-30-26(15)27)19-8-16-10-23(31-12-17(16)9-21(19)28)33-24-11-18-3-6-35-7-5-29-25(35)14-36(18)34-24/h5,7-13,22,30,37H,2-4,6,14H2,1H3,(H,31,33,34)/t22-/m0/s1.
What are the key properties of (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
(4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol has a molecular weight of 496.55 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol is sourced from PubChem (CID 158484045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).