(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone

C29H33FN6O2 — CID 171616320

IUPAC(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](c2ccc3c(cnn3CCN(C)C)c2)N(C(=O)c2cc3c4c(c(N)nc3cc2F)COC4)C1
InChIInChI=1S/C29H33FN6O2/c1-17-4-6-26(18-5-7-27-19(10-18)13-32-36(27)9-8-34(2)3)35(14-17)29(37)21-11-20-22-15-38-16-23(22)28(31)33-25(20)12-24(21)30/h5,7,10-13,17,26H,4,6,8-9,14-16H2,1-3H3,(H2,31,33)/t17-,26+/m1/s1
InChIKeyGEQRHNUWENUOAI-QUGAMOGWSA-N
MW516.62 g/mol
LogP4.51
Rot. Bonds5

About (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone

(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone (PubChem CID 171616320) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone
PubChem CID171616320
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](c2ccc3c(cnn3CCN(C)C)c2)N(C(=O)c2cc3c4c(c(N)nc3cc2F)COC4)C1
InChIInChI=1S/C29H33FN6O2/c1-17-4-6-26(18-5-7-27-19(10-18)13-32-36(27)9-8-34(2)3)35(14-17)29(37)21-11-20-22-15-38-16-23(22)28(31)33-25(20)12-24(21)30/h5,7,10-13,17,26H,4,6,8-9,14-16H2,1-3H3,(H2,31,33)/t17-,26+/m1/s1
InChIKeyGEQRHNUWENUOAI-QUGAMOGWSA-N
XLogP4.51
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone?
The IUPAC name of (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone (CID 171616320) is (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](c2ccc3c(cnn3CCN(C)C)c2)N(C(=O)c2cc3c4c(c(N)nc3cc2F)COC4)C1.
What is the InChIKey of (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone?
The InChIKey is GEQRHNUWENUOAI-QUGAMOGWSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-17-4-6-26(18-5-7-27-19(10-18)13-32-36(27)9-8-34(2)3)35(14-17)29(37)21-11-20-22-15-38-16-23(22)28(31)33-25(20)12-24(21)30/h5,7,10-13,17,26H,4,6,8-9,14-16H2,1-3H3,(H2,31,33)/t17-,26+/m1/s1.
What are the key properties of (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone?
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone has a molecular weight of 516.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 171616320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).