(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one

C33H26F2N4O4S — CID 138482296

About (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one

(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one (PubChem CID 138482296) has the molecular formula C33H26F2N4O4S and a molecular weight of 612.66 g/mol. Its IUPAC name is (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one.

Molecular Properties

• Compound Name: (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
• PubChem CID: 138482296
• Molecular Formula: C33H26F2N4O4S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.16
• IUPAC Name: (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
• SMILES: O=C1C2=C(OCc3ccccc3)C(O)C=CN2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2COCCN12
• InChI: InChI=1S/C33H26F2N4O4S/c34-23-11-10-22-26(27(23)35)28-32(44-18-36-28)21-9-5-4-8-20(21)29(22)39-25-17-42-15-14-37(25)33(41)30-31(24(40)12-13-38(30)39)43-16-19-6-2-1-3-7-19/h1-13,18,24-25,29,40H,14-17H2/t24?,25-,29-/m1/s1
• InChIKey: LMRBKBDNFXYFJJ-FGBHTTSXSA-N
• XLogP: 5.19
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

The IUPAC name of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one (CID 138482296) is (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one.

What is the SMILES notation for (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

The canonical SMILES for (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one is O=C1C2=C(OCc3ccccc3)C(O)C=CN2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2COCCN12.

What is the InChIKey of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

The InChIKey is LMRBKBDNFXYFJJ-FGBHTTSXSA-N. The full InChI is InChI=1S/C33H26F2N4O4S/c34-23-11-10-22-26(27(23)35)28-32(44-18-36-28)21-9-5-4-8-20(21)29(22)39-25-17-42-15-14-37(25)33(41)30-31(24(40)12-13-38(30)39)43-16-19-6-2-1-3-7-19/h1-13,18,24-25,29,40H,14-17H2/t24?,25-,29-/m1/s1.

What are the key properties of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one has a molecular weight of 612.66 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one is sourced from PubChem (CID 138482296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).