(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C31H42F3N5O5 — CID 59277953

About (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 59277953) has the molecular formula C31H42F3N5O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 59277953
• Molecular Formula: C31H42F3N5O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.31
• IUPAC Name: (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
• InChI: InChI=1S/C31H42F3N5O5/c1-17(2)26-31(43)37-25(15-39(4)5)29(41)35-11-7-9-20-8-6-10-21(32)28(20)44-16-18(3)36-24(30(42)38-26)14-19-12-22(33)27(40)23(34)13-19/h6,8,10,12-13,17-18,24-26,36,40H,7,9,11,14-16H2,1-5H3,(H,35,41)(H,37,43)(H,38,42)/t18-,24+,25-,26+/m0/s1
• InChIKey: MVCRPPAEXXOMJG-YSQWDHOWSA-N
• XLogP: 2.03
• TPSA: 132.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 59277953) is (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.

What is the InChIKey of (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is MVCRPPAEXXOMJG-YSQWDHOWSA-N. The full InChI is InChI=1S/C31H42F3N5O5/c1-17(2)26-31(43)37-25(15-39(4)5)29(41)35-11-7-9-20-8-6-10-21(32)28(20)44-16-18(3)36-24(30(42)38-26)14-19-12-22(33)27(40)23(34)13-19/h6,8,10,12-13,17-18,24-26,36,40H,7,9,11,14-16H2,1-5H3,(H,35,41)(H,37,43)(H,38,42)/t18-,24+,25-,26+/m0/s1.

What are the key properties of (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 621.70 g/mol, XLogP of 2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 59277953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).