5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one

C35H33FN4O3 — CID 156829026

IUPAC5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
SMILESCc1c(-c2cc3ccc(-c4ccc5c(c4)CNC5=O)cc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C35H33FN4O3/c1-19-28-8-7-24(35(42)39-17-26(36)14-27(37)18-39)13-32(28)43-33(19)31-12-23-5-4-22(11-30(23)40(31)16-20-2-3-20)21-6-9-29-25(10-21)15-38-34(29)41/h4-13,20,26-27H,2-3,14-18,37H2,1H3,(H,38,41)/t26-,27-/m1/s1
InChIKeyDJBXBKTXSGNGRL-KAYWLYCHSA-N
MW576.67 g/mol
LogP6.19
Rot. Bonds5

About 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one

5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 156829026) has the molecular formula C35H33FN4O3 and a molecular weight of 576.67 g/mol. Its IUPAC name is 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID156829026
Molecular FormulaC35H33FN4O3
Molecular Weight576.67 g/mol
Exact Mass576.25
IUPAC Name5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
SMILESCc1c(-c2cc3ccc(-c4ccc5c(c4)CNC5=O)cc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C35H33FN4O3/c1-19-28-8-7-24(35(42)39-17-26(36)14-27(37)18-39)13-32(28)43-33(19)31-12-23-5-4-22(11-30(23)40(31)16-20-2-3-20)21-6-9-29-25(10-21)15-38-34(29)41/h4-13,20,26-27H,2-3,14-18,37H2,1H3,(H,38,41)/t26-,27-/m1/s1
InChIKeyDJBXBKTXSGNGRL-KAYWLYCHSA-N
XLogP6.19
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one (CID 156829026) is 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one is Cc1c(-c2cc3ccc(-c4ccc5c(c4)CNC5=O)cc3n2CC2CC2)oc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.
What is the InChIKey of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is DJBXBKTXSGNGRL-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H33FN4O3/c1-19-28-8-7-24(35(42)39-17-26(36)14-27(37)18-39)13-32(28)43-33(19)31-12-23-5-4-22(11-30(23)40(31)16-20-2-3-20)21-6-9-29-25(10-21)15-38-34(29)41/h4-13,20,26-27H,2-3,14-18,37H2,1H3,(H,38,41)/t26-,27-/m1/s1.
What are the key properties of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 576.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156829026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).