(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one

C34H45F2N3O5 — CID 69316445

IUPAC(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one
SMILESCCCCC1CCN([C@H]2CCCCO[C@@H]3C[C@H](NC[C@@H](O)[C@H](Cc4cc(F)cc(F)c4)NC2=O)c2cc(OC)ccc23)C1=O
InChIInChI=1S/C34H45F2N3O5/c1-3-4-7-22-11-12-39(34(22)42)30-8-5-6-13-44-32-19-28(27-18-25(43-2)9-10-26(27)32)37-20-31(40)29(38-33(30)41)16-21-14-23(35)17-24(36)15-21/h9-10,14-15,17-18,22,28-32,37,40H,3-8,11-13,16,19-20H2,1-2H3,(H,38,41)/t22?,28-,29-,30-,31+,32+/m0/s1
InChIKeyNJJLCMZPISLKAN-ICOJZZHQSA-N
MW613.75 g/mol
LogP4.75
Rot. Bonds7

About (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one

(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one (PubChem CID 69316445) has the molecular formula C34H45F2N3O5 and a molecular weight of 613.75 g/mol. Its IUPAC name is (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one.

Molecular Properties

Compound Name(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one
PubChem CID69316445
Molecular FormulaC34H45F2N3O5
Molecular Weight613.75 g/mol
Exact Mass613.33
IUPAC Name(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one
SMILESCCCCC1CCN([C@H]2CCCCO[C@@H]3C[C@H](NC[C@@H](O)[C@H](Cc4cc(F)cc(F)c4)NC2=O)c2cc(OC)ccc23)C1=O
InChIInChI=1S/C34H45F2N3O5/c1-3-4-7-22-11-12-39(34(22)42)30-8-5-6-13-44-32-19-28(27-18-25(43-2)9-10-26(27)32)37-20-31(40)29(38-33(30)41)16-21-14-23(35)17-24(36)15-21/h9-10,14-15,17-18,22,28-32,37,40H,3-8,11-13,16,19-20H2,1-2H3,(H,38,41)/t22?,28-,29-,30-,31+,32+/m0/s1
InChIKeyNJJLCMZPISLKAN-ICOJZZHQSA-N
XLogP4.75
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one?
The IUPAC name of (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one (CID 69316445) is (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one.
What is the SMILES notation for (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one?
The canonical SMILES for (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one is CCCCC1CCN([C@H]2CCCCO[C@@H]3C[C@H](NC[C@@H](O)[C@H](Cc4cc(F)cc(F)c4)NC2=O)c2cc(OC)ccc23)C1=O.
What is the InChIKey of (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one?
The InChIKey is NJJLCMZPISLKAN-ICOJZZHQSA-N. The full InChI is InChI=1S/C34H45F2N3O5/c1-3-4-7-22-11-12-39(34(22)42)30-8-5-6-13-44-32-19-28(27-18-25(43-2)9-10-26(27)32)37-20-31(40)29(38-33(30)41)16-21-14-23(35)17-24(36)15-21/h9-10,14-15,17-18,22,28-32,37,40H,3-8,11-13,16,19-20H2,1-2H3,(H,38,41)/t22?,28-,29-,30-,31+,32+/m0/s1.
What are the key properties of (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one?
(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one has a molecular weight of 613.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one is sourced from PubChem (CID 69316445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).