10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one

C25H24FN5O2 — CID 170105364

IUPAC10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(N6CCCC6)nc5)c(F)cc4ncc31)OCC21CCC1
InChIInChI=1S/C25H24FN5O2/c1-29-18-13-27-17-11-16(26)20(15-5-6-19(28-12-15)30-9-2-3-10-30)23-21(17)22(18)31(24(29)32)25(14-33-23)7-4-8-25/h5-6,11-13H,2-4,7-10,14H2,1H3
InChIKeyXNQVASAZGUSCKC-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.96
Rot. Bonds2

About 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one

10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one (PubChem CID 170105364) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one
PubChem CID170105364
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(N6CCCC6)nc5)c(F)cc4ncc31)OCC21CCC1
InChIInChI=1S/C25H24FN5O2/c1-29-18-13-27-17-11-16(26)20(15-5-6-19(28-12-15)30-9-2-3-10-30)23-21(17)22(18)31(24(29)32)25(14-33-23)7-4-8-25/h5-6,11-13H,2-4,7-10,14H2,1H3
InChIKeyXNQVASAZGUSCKC-UHFFFAOYSA-N
XLogP3.96
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one with MolForge

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Related Compounds

10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 170106326
9-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 170105370
10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
CID 163217838
10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one
CID 170105176
11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
CID 170106707
9-[6-(methoxymethyl)-3-pyridinyl]-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclopropane]-3-one
CID 170108333
9-[5-(cyclopropylsulfanylamino)-6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5,5-trimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
CID 170105513
1'-ethyl-10-methoxy-2-methyl-9-(1-methylpyrazol-4-yl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-azetidine]-3-one
CID 170105321
6-[(dimethylamino)methyl]-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
CID 170104960
9-[6-[3-(4,4-difluoropiperidin-1-yl)propoxy]-3-pyridinyl]-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]
CID 175923175
9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
CID 163217827
N-[17-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-16-fluoro-9-methyl-2-oxa-9,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),10,12,14,16-pentaen-11-yl]-N-methylformamide
CID 170106611

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
The IUPAC name of 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one (CID 170105364) is 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one.
What is the SMILES notation for 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
The canonical SMILES for 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one is Cn1c(=O)n2c3c4c(c(-c5ccc(N6CCCC6)nc5)c(F)cc4ncc31)OCC21CCC1.
What is the InChIKey of 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
The InChIKey is XNQVASAZGUSCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-29-18-13-27-17-11-16(26)20(15-5-6-19(28-12-15)30-9-2-3-10-30)23-21(17)22(18)31(24(29)32)25(14-33-23)7-4-8-25/h5-6,11-13H,2-4,7-10,14H2,1H3.
What are the key properties of 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one has a molecular weight of 445.50 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-methyl-9-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one is sourced from PubChem (CID 170105364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).