tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

C30H31FN4O4 — CID 58092195

IUPACtert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H31FN4O4/c1-30(2,3)39-29(37)35-21-8-10-24(35)28-23-9-7-20(13-25(23)33(4)26(28)14-21)34-12-11-22(15-27(34)36)38-17-19-6-5-18(31)16-32-19/h5-7,9,11-13,15-16,21,24H,8,10,14,17H2,1-4H3
InChIKeyKBLGKQXDZYNMDJ-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (PubChem CID 58092195) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
PubChem CID58092195
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Nametert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H31FN4O4/c1-30(2,3)39-29(37)35-21-8-10-24(35)28-23-9-7-20(13-25(23)33(4)26(28)14-21)34-12-11-22(15-27(34)36)38-17-19-6-5-18(31)16-32-19/h5-7,9,11-13,15-16,21,24H,8,10,14,17H2,1-4H3
InChIKeyKBLGKQXDZYNMDJ-UHFFFAOYSA-N
XLogP5.44
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene-16-carboxylic acid
CID 66608597
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate
CID 58093403
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-3-yl)pyridin-2-one;hydrochloride
CID 66603398
1-(15-acetyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-phenylmethoxypyridin-2-one;1-(15-acetyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one;1-(15-acetyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-phenylmethoxypyridin-2-one;4-[(5-fluoro-2-pyridinyl)methoxy]-1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one;1-(9-methyl-15-propan-2-yl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 157236903
1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one;methane
CID 161383241
tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate
CID 86721607
1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 66874607
tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
CID 58092232
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride
CID 66603355
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721578
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(9-oxa-16-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 76902829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The IUPAC name of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (CID 58092195) is tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The InChIKey is KBLGKQXDZYNMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-30(2,3)39-29(37)35-21-8-10-24(35)28-23-9-7-20(13-25(23)33(4)26(28)14-21)34-12-11-22(15-27(34)36)38-17-19-6-5-18(31)16-32-19/h5-7,9,11-13,15-16,21,24H,8,10,14,17H2,1-4H3.
What are the key properties of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is sourced from PubChem (CID 58092195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).