3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C34H38FN5O3Si — CID 58386520

IUPAC3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(F)ccc54)ncc3C#C[Si](C)(C)C)CC1)C(=O)N2
InChIInChI=1S/C34H38FN5O3Si/c1-43-28-6-7-29-23(20-28)9-16-39(34(42)37-29)27-11-14-38(15-12-27)32-21-30(36-22-25(32)13-18-44(2,3)4)33(41)40-17-10-24-19-26(35)5-8-31(24)40/h5-8,19-22,27H,9-12,14-17H2,1-4H3,(H,37,42)
InChIKeySAYZNKKIBZQURI-UHFFFAOYSA-N
MW611.79 g/mol
LogP5.72
Rot. Bonds4

About 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58386520) has the molecular formula C34H38FN5O3Si and a molecular weight of 611.79 g/mol. Its IUPAC name is 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID58386520
Molecular FormulaC34H38FN5O3Si
Molecular Weight611.79 g/mol
Exact Mass611.27
IUPAC Name3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(F)ccc54)ncc3C#C[Si](C)(C)C)CC1)C(=O)N2
InChIInChI=1S/C34H38FN5O3Si/c1-43-28-6-7-29-23(20-28)9-16-39(34(42)37-29)27-11-14-38(15-12-27)32-21-30(36-22-25(32)13-18-44(2,3)4)33(41)40-17-10-24-19-26(35)5-8-31(24)40/h5-8,19-22,27H,9-12,14-17H2,1-4H3,(H,37,42)
InChIKeySAYZNKKIBZQURI-UHFFFAOYSA-N
XLogP5.72
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58386520) is 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(F)ccc54)ncc3C#C[Si](C)(C)C)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is SAYZNKKIBZQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O3Si/c1-43-28-6-7-29-23(20-28)9-16-39(34(42)37-29)27-11-14-38(15-12-27)32-21-30(36-22-25(32)13-18-44(2,3)4)33(41)40-17-10-24-19-26(35)5-8-31(24)40/h5-8,19-22,27H,9-12,14-17H2,1-4H3,(H,37,42).
What are the key properties of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 611.79 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58386520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).