(11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C₂₉H₃₅F₂N₅O₅ — CID 135119809

About (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135119809) has the molecular formula C₂₉H₃₅F₂N₅O₅ and a molecular weight of 571.63 g/mol. Its IUPAC name is (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

• Compound Name: (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
• PubChem CID: 135119809
• Molecular Formula: C₂₉H₃₅F₂N₅O₅
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.26
• IUPAC Name: (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
• SMILES: COc1ccc2cc1OCCN(Cc1cc(F)c(OC)c(F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
• InChI: InChI=1S/C29H35F2N5O5/c1-18(2)26-29(38)33-8-10-36-9-7-32-28(36)20-5-6-23(39-3)24(15-20)41-12-11-35(17-25(37)34-26)16-19-13-21(30)27(40-4)22(31)14-19/h5-7,9,13-15,18,26H,8,10-12,16-17H2,1-4H3,(H,33,38)(H,34,37)/t26-/m1/s1
• InChIKey: AKHCCLKCLIWGGM-AREMUKBSSA-N
• XLogP: 3.00
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

The IUPAC name of (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135119809) is (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

What is the SMILES notation for (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

The canonical SMILES for (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(Cc1cc(F)c(OC)c(F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.

What is the InChIKey of (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

The InChIKey is AKHCCLKCLIWGGM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35F2N5O5/c1-18(2)26-29(38)33-8-10-36-9-7-32-28(36)20-5-6-23(39-3)24(15-20)41-12-11-35(17-25(37)34-26)16-19-13-21(30)27(40-4)22(31)14-19/h5-7,9,13-15,18,26H,8,10-12,16-17H2,1-4H3,(H,33,38)(H,34,37)/t26-/m1/s1.

What are the key properties of (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

(11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 571.63 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-15-[(3,5-difluoro-4-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135119809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135119809 — identifiers, structure, computed properties (public domain)

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