(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C33H43BFN3O4 — CID 140865865

IUPAC(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C33H43BFN3O4/c1-21-17-25-23(12-13-27-26(25)19-36-38(27)29-9-7-8-16-40-29)30(37(21)20-33(35)14-15-33)24-11-10-22(18-28(24)39-6)34-41-31(2,3)32(4,5)42-34/h10-13,18-19,21,29-30H,7-9,14-17,20H2,1-6H3/t21-,29?,30+/m1/s1
InChIKeyOONCHPPVRSXRRU-SKSZBTGDSA-N
MW575.53 g/mol
LogP5.88
Rot. Bonds6

About (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 140865865) has the molecular formula C33H43BFN3O4 and a molecular weight of 575.53 g/mol. Its IUPAC name is (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
PubChem CID140865865
Molecular FormulaC33H43BFN3O4
Molecular Weight575.53 g/mol
Exact Mass575.33
IUPAC Name(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C33H43BFN3O4/c1-21-17-25-23(12-13-27-26(25)19-36-38(27)29-9-7-8-16-40-29)30(37(21)20-33(35)14-15-33)24-11-10-22(18-28(24)39-6)34-41-31(2,3)32(4,5)42-34/h10-13,18-19,21,29-30H,7-9,14-17,20H2,1-6H3/t21-,29?,30+/m1/s1
InChIKeyOONCHPPVRSXRRU-SKSZBTGDSA-N
XLogP5.88
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 140865865) is (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The InChIKey is OONCHPPVRSXRRU-SKSZBTGDSA-N. The full InChI is InChI=1S/C33H43BFN3O4/c1-21-17-25-23(12-13-27-26(25)19-36-38(27)29-9-7-8-16-40-29)30(37(21)20-33(35)14-15-33)24-11-10-22(18-28(24)39-6)34-41-31(2,3)32(4,5)42-34/h10-13,18-19,21,29-30H,7-9,14-17,20H2,1-6H3/t21-,29?,30+/m1/s1.
What are the key properties of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 575.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 140865865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).