10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C31H27ClF2N6O2 — CID 172588379

IUPAC10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc2c(c(=O)[nH]1)-c1ccnc(-c3c4cn[nH]c4cc4ccc(F)c(Cl)c34)c1C21CC1.FC1CC2CCCN2C1
InChIInChI=1S/C24H15ClFN5O2.C7H12FN/c1-33-23-29-21-17(22(32)30-23)11-4-7-27-20(18(11)24(21)5-6-24)16-12-9-28-31-14(12)8-10-2-3-13(26)19(25)15(10)16;8-6-4-7-2-1-3-9(7)5-6/h2-4,7-9H,5-6H2,1H3,(H,28,31)(H,29,30,32);6-7H,1-5H2
InChIKeyBIHCJLJPQAUUMX-UHFFFAOYSA-N
MW589.05 g/mol
LogP5.92
Rot. Bonds2

About 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 172588379) has the molecular formula C31H27ClF2N6O2 and a molecular weight of 589.05 g/mol. Its IUPAC name is 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID172588379
Molecular FormulaC31H27ClF2N6O2
Molecular Weight589.05 g/mol
Exact Mass588.19
IUPAC Name10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc2c(c(=O)[nH]1)-c1ccnc(-c3c4cn[nH]c4cc4ccc(F)c(Cl)c34)c1C21CC1.FC1CC2CCCN2C1
InChIInChI=1S/C24H15ClFN5O2.C7H12FN/c1-33-23-29-21-17(22(32)30-23)11-4-7-27-20(18(11)24(21)5-6-24)16-12-9-28-31-14(12)8-10-2-3-13(26)19(25)15(10)16;8-6-4-7-2-1-3-9(7)5-6/h2-4,7-9H,5-6H2,1H3,(H,28,31)(H,29,30,32);6-7H,1-5H2
InChIKeyBIHCJLJPQAUUMX-UHFFFAOYSA-N
XLogP5.92
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 172588379) is 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c(c(=O)[nH]1)-c1ccnc(-c3c4cn[nH]c4cc4ccc(F)c(Cl)c34)c1C21CC1.FC1CC2CCCN2C1.
What is the InChIKey of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is BIHCJLJPQAUUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN5O2.C7H12FN/c1-33-23-29-21-17(22(32)30-23)11-4-7-27-20(18(11)24(21)5-6-24)16-12-9-28-31-14(12)8-10-2-3-13(26)19(25)15(10)16;8-6-4-7-2-1-3-9(7)5-6/h2-4,7-9H,5-6H2,1H3,(H,28,31)(H,29,30,32);6-7H,1-5H2.
What are the key properties of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 589.05 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 172588379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).