(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione

C29H27FN4O5 — CID 155536530

IUPAC(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
SMILESCn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
InChIInChI=1S/C29H27FN4O5/c1-32-13-21(12-31-32)18-4-6-23-19(10-18)8-9-29(23)27(36)34(28(37)39-29)15-26(35)33-14-20-11-22(30)5-7-25(20)38-16-24(33)17-2-3-17/h4-7,10-13,17,24H,2-3,8-9,14-16H2,1H3/t24-,29+/m0/s1
InChIKeyXIFMSOONONAOBI-PWUYWRBVSA-N
MW530.56 g/mol
LogP3.55
Rot. Bonds4

About (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione

(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione (PubChem CID 155536530) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
PubChem CID155536530
Molecular FormulaC29H27FN4O5
Molecular Weight530.56 g/mol
Exact Mass530.20
IUPAC Name(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
SMILESCn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
InChIInChI=1S/C29H27FN4O5/c1-32-13-21(12-31-32)18-4-6-23-19(10-18)8-9-29(23)27(36)34(28(37)39-29)15-26(35)33-14-20-11-22(30)5-7-25(20)38-16-24(33)17-2-3-17/h4-7,10-13,17,24H,2-3,8-9,14-16H2,1H3/t24-,29+/m0/s1
InChIKeyXIFMSOONONAOBI-PWUYWRBVSA-N
XLogP3.55
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The IUPAC name of (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione (CID 155536530) is (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione.
What is the SMILES notation for (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The canonical SMILES for (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione is Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1.
What is the InChIKey of (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
The InChIKey is XIFMSOONONAOBI-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H27FN4O5/c1-32-13-21(12-31-32)18-4-6-23-19(10-18)8-9-29(23)27(36)34(28(37)39-29)15-26(35)33-14-20-11-22(30)5-7-25(20)38-16-24(33)17-2-3-17/h4-7,10-13,17,24H,2-3,8-9,14-16H2,1H3/t24-,29+/m0/s1.
What are the key properties of (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione?
(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione has a molecular weight of 530.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione is sourced from PubChem (CID 155536530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).