(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H44FN5O5 — CID 59277896

About (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 59277896) has the molecular formula C31H44FN5O5 and a molecular weight of 585.72 g/mol. Its IUPAC name is (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 59277896
• Molecular Formula: C31H44FN5O5
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.33
• IUPAC Name: (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
• InChI: InChI=1S/C31H44FN5O5/c1-19(2)28-31(41)35-25(17-37(4)5)29(39)33-14-8-10-22-9-6-7-11-27(22)42-18-20(3)34-24(30(40)36-28)16-21-12-13-26(38)23(32)15-21/h6-7,9,11-13,15,19-20,24-25,28,34,38H,8,10,14,16-18H2,1-5H3,(H,33,39)(H,35,41)(H,36,40)/t20-,24+,25-,28+/m0/s1
• InChIKey: AEMTXSUWFZQZES-MPLXTJOBSA-N
• XLogP: 1.75
• TPSA: 132.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59277896) is (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.

What is the InChIKey of (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is AEMTXSUWFZQZES-MPLXTJOBSA-N. The full InChI is InChI=1S/C31H44FN5O5/c1-19(2)28-31(41)35-25(17-37(4)5)29(39)33-14-8-10-22-9-6-7-11-27(22)42-18-20(3)34-24(30(40)36-28)16-21-12-13-26(38)23(32)15-21/h6-7,9,11-13,15,19-20,24-25,28,34,38H,8,10,14,16-18H2,1-5H3,(H,33,39)(H,35,41)(H,36,40)/t20-,24+,25-,28+/m0/s1.

What are the key properties of (4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 585.72 g/mol, XLogP of 1.75, 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)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 59277896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).