(11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one

C30H32ClFN8O3 — CID 177330513

About (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one

(11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one (PubChem CID 177330513) has the molecular formula C30H32ClFN8O3 and a molecular weight of 607.09 g/mol. Its IUPAC name is (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one.

Molecular Properties

• Compound Name: (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
• PubChem CID: 177330513
• Molecular Formula: C30H32ClFN8O3
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.23
• IUPAC Name: (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
• SMILES: CN1CCC[C@H]1COc1nc2c3cnc(c(F)c3n1)-c1c(c(Cl)cc3[nH]ncc13)[C@@H]1C[C@@H]1CCOC(=O)N[C@@H]1CCN2C1
• InChI: InChI=1S/C30H32ClFN8O3/c1-39-6-2-3-17(39)14-43-29-36-26-20-11-33-27(25(26)32)24-19-12-34-38-22(19)10-21(31)23(24)18-9-15(18)5-8-42-30(41)35-16-4-7-40(13-16)28(20)37-29/h10-12,15-18H,2-9,13-14H2,1H3,(H,34,38)(H,35,41)/t15-,16+,17-,18+/m0/s1
• InChIKey: DTHHIIPJELFDPI-XWTMOSNGSA-N
• XLogP: 4.65
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

The IUPAC name of (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one (CID 177330513) is (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one.

What is the SMILES notation for (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

The canonical SMILES for (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one is CN1CCC[C@H]1COc1nc2c3cnc(c(F)c3n1)-c1c(c(Cl)cc3[nH]ncc13)[C@@H]1C[C@@H]1CCOC(=O)N[C@@H]1CCN2C1.

What is the InChIKey of (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

The InChIKey is DTHHIIPJELFDPI-XWTMOSNGSA-N. The full InChI is InChI=1S/C30H32ClFN8O3/c1-39-6-2-3-17(39)14-43-29-36-26-20-11-33-27(25(26)32)24-19-12-34-38-22(19)10-21(31)23(24)18-9-15(18)5-8-42-30(41)35-16-4-7-40(13-16)28(20)37-29/h10-12,15-18H,2-9,13-14H2,1H3,(H,34,38)(H,35,41)/t15-,16+,17-,18+/m0/s1.

What are the key properties of (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one?

(11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one has a molecular weight of 607.09 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one is sourced from PubChem (CID 177330513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).