(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

C33H43FN4O3 — CID 110064781

About (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (PubChem CID 110064781) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.

Molecular Properties

• Compound Name: (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
• PubChem CID: 110064781
• Molecular Formula: C33H43FN4O3
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.33
• IUPAC Name: (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
• SMILES: CC(C)n1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c2ccc(F)cc21
• InChI: InChI=1S/C33H43FN4O3/c1-23(2)38-22-26(28-12-11-27(34)20-29(28)38)21-37-17-14-33(15-18-37)13-7-6-9-25-8-4-5-10-30(25)41-19-16-35-31(39)24(3)36-32(33)40/h4-5,8,10-12,20,22-24H,6-7,9,13-19,21H2,1-3H3,(H,35,39)(H,36,40)/t24-/m0/s1
• InChIKey: FEMNPPWNNFHJME-DEOSSOPVSA-N
• XLogP: 5.37
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?

The IUPAC name of (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (CID 110064781) is (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.

What is the SMILES notation for (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?

The canonical SMILES for (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is CC(C)n1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c2ccc(F)cc21.

What is the InChIKey of (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?

The InChIKey is FEMNPPWNNFHJME-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-23(2)38-22-26(28-12-11-27(34)20-29(28)38)21-37-17-14-33(15-18-37)13-7-6-9-25-8-4-5-10-30(25)41-19-16-35-31(39)24(3)36-32(33)40/h4-5,8,10-12,20,22-24H,6-7,9,13-19,21H2,1-3H3,(H,35,39)(H,36,40)/t24-/m0/s1.

What are the key properties of (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?

(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione has a molecular weight of 562.73 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 110064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).