tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C35H43FN4O5 — CID 110066217

IUPACtert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCN1CCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CCOc2ccc(-c3ccc(F)nc3)cc2Cc2cccc(c2)C1=O
InChIInChI=1S/C35H43FN4O5/c1-34(2,3)45-33(42)40-14-12-35(43,13-15-40)24-39-17-16-38(4)32(41)27-7-5-6-25(20-27)21-29-22-26(8-10-30(29)44-19-18-39)28-9-11-31(36)37-23-28/h5-11,20,22-23,43H,12-19,21,24H2,1-4H3
InChIKeyRRQOSOWPXFTHBO-UHFFFAOYSA-N
MW618.75 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 110066217) has the molecular formula C35H43FN4O5 and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID110066217
Molecular FormulaC35H43FN4O5
Molecular Weight618.75 g/mol
Exact Mass618.32
IUPAC Nametert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCN1CCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CCOc2ccc(-c3ccc(F)nc3)cc2Cc2cccc(c2)C1=O
InChIInChI=1S/C35H43FN4O5/c1-34(2,3)45-33(42)40-14-12-35(43,13-15-40)24-39-17-16-38(4)32(41)27-7-5-6-25(20-27)21-29-22-26(8-10-30(29)44-19-18-39)28-9-11-31(36)37-23-28/h5-11,20,22-23,43H,12-19,21,24H2,1-4H3
InChIKeyRRQOSOWPXFTHBO-UHFFFAOYSA-N
XLogP5.01
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-(6-fluoro-3-pyridinyl)-12-[[4-hydroxy-1-(2-methoxyphenyl)piperidin-4-yl]methyl]-15-methyl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 133073267
15-methyl-12-[2-(1-methylpiperidin-4-yl)acetyl]-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110066020
15-methyl-12-(1-propylpyrazole-3-carbonyl)-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110065991
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414
12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110069750
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 134496740
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]piperazine-1-carboxylate
CID 115750820
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 110066217) is tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate is CN1CCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CCOc2ccc(-c3ccc(F)nc3)cc2Cc2cccc(c2)C1=O.
What is the InChIKey of tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RRQOSOWPXFTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O5/c1-34(2,3)45-33(42)40-14-12-35(43,13-15-40)24-39-17-16-38(4)32(41)27-7-5-6-25(20-27)21-29-22-26(8-10-30(29)44-19-18-39)28-9-11-31(36)37-23-28/h5-11,20,22-23,43H,12-19,21,24H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 618.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(6-fluoro-3-pyridinyl)-15-methyl-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 110066217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).