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

C33H41F2N7O5 — CID 59277855

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

(4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 59277855) has the molecular formula C33H41F2N7O5 and a molecular weight of 653.73 g/mol. Its IUPAC name is (4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 59277855
• Molecular Formula: C33H41F2N7O5
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.31
• IUPAC Name: (4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O
• InChI: InChI=1S/C33H41F2N7O5/c1-19(2)28-32(46)41-26(17-39-33-37-13-6-14-38-33)30(44)36-12-5-8-22-7-4-9-23(34)29(22)47-18-20(3)40-25(31(45)42-28)16-21-10-11-27(43)24(35)15-21/h4,6-7,9-11,13-15,19-20,25-26,28,40,43H,5,8,12,16-18H2,1-3H3,(H,36,44)(H,41,46)(H,42,45)(H,37,38,39)/t20-,25+,26-,28+/m0/s1
• InChIKey: HTRHZPFSCZCQMV-FLDONVTPSA-N
• XLogP: 2.23
• TPSA: 166.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 59277855) is (4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O.

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

The InChIKey is HTRHZPFSCZCQMV-FLDONVTPSA-N. The full InChI is InChI=1S/C33H41F2N7O5/c1-19(2)28-32(46)41-26(17-39-33-37-13-6-14-38-33)30(44)36-12-5-8-22-7-4-9-23(34)29(22)47-18-20(3)40-25(31(45)42-28)16-21-10-11-27(43)24(35)15-21/h4,6-7,9-11,13-15,19-20,25-26,28,40,43H,5,8,12,16-18H2,1-3H3,(H,36,44)(H,41,46)(H,42,45)(H,37,38,39)/t20-,25+,26-,28+/m0/s1.

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

(4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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 653.73 g/mol, XLogP of 2.23, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-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 59277855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).