(3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one

C24H30FN3O3 — CID 57339706

IUPAC(3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one
SMILESC=C1[C@@H]2CCCC[C@@H]2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H30FN3O3/c1-15-19-4-2-3-5-20(19)24(30)28(15)13-18(14-29)27-10-8-16(9-11-27)23-21-7-6-17(25)12-22(21)31-26-23/h6-7,12,16,18-20,29H,1-5,8-11,13-14H2/t18?,19-,20-/m0/s1
InChIKeyJOEBPYFHQSFJJM-YPJRHXLCSA-N
MW427.52 g/mol
LogP3.67
Rot. Bonds5

About (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one

(3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one (PubChem CID 57339706) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one
PubChem CID57339706
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name(3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one
SMILESC=C1[C@@H]2CCCC[C@@H]2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H30FN3O3/c1-15-19-4-2-3-5-20(19)24(30)28(15)13-18(14-29)27-10-8-16(9-11-27)23-21-7-6-17(25)12-22(21)31-26-23/h6-7,12,16,18-20,29H,1-5,8-11,13-14H2/t18?,19-,20-/m0/s1
InChIKeyJOEBPYFHQSFJJM-YPJRHXLCSA-N
XLogP3.67
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one (CID 57339706) is (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one is C=C1[C@@H]2CCCC[C@@H]2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The InChIKey is JOEBPYFHQSFJJM-YPJRHXLCSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-15-19-4-2-3-5-20(19)24(30)28(15)13-18(14-29)27-10-8-16(9-11-27)23-21-7-6-17(25)12-22(21)31-26-23/h6-7,12,16,18-20,29H,1-5,8-11,13-14H2/t18?,19-,20-/m0/s1.
What are the key properties of (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
(3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one has a molecular weight of 427.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3-methylidene-3a,4,5,6,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 57339706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).