17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one

C26H28F6N6O4 — CID 170121708

IUPAC17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCN(C1CC3(C1)CN(C(=O)C1CC1)C3)C2=O
InChIInChI=1S/C26H28F6N6O4/c27-25(28,29)15-8-16(33)18-19-35-36-22(42-19)24(41,26(30,31)32)6-2-1-3-7-38(21(40)17(15)34-18)14-9-23(10-14)11-37(12-23)20(39)13-4-5-13/h8,13-14,41H,1-7,9-12,33H2
InChIKeyHYCPDZYBGAGXDY-UHFFFAOYSA-N
MW602.54 g/mol
LogP3.90
Rot. Bonds2

About 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one

17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one (PubChem CID 170121708) has the molecular formula C26H28F6N6O4 and a molecular weight of 602.54 g/mol. Its IUPAC name is 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one.

Molecular Properties

Compound Name17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
PubChem CID170121708
Molecular FormulaC26H28F6N6O4
Molecular Weight602.54 g/mol
Exact Mass602.21
IUPAC Name17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCN(C1CC3(C1)CN(C(=O)C1CC1)C3)C2=O
InChIInChI=1S/C26H28F6N6O4/c27-25(28,29)15-8-16(33)18-19-35-36-22(42-19)24(41,26(30,31)32)6-2-1-3-7-38(21(40)17(15)34-18)14-9-23(10-14)11-37(12-23)20(39)13-4-5-13/h8,13-14,41H,1-7,9-12,33H2
InChIKeyHYCPDZYBGAGXDY-UHFFFAOYSA-N
XLogP3.90
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The IUPAC name of 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one (CID 170121708) is 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one.
What is the SMILES notation for 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The canonical SMILES for 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCN(C1CC3(C1)CN(C(=O)C1CC1)C3)C2=O.
What is the InChIKey of 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The InChIKey is HYCPDZYBGAGXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N6O4/c27-25(28,29)15-8-16(33)18-19-35-36-22(42-19)24(41,26(30,31)32)6-2-1-3-7-38(21(40)17(15)34-18)14-9-23(10-14)11-37(12-23)20(39)13-4-5-13/h8,13-14,41H,1-7,9-12,33H2.
What are the key properties of 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one has a molecular weight of 602.54 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-12-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one is sourced from PubChem (CID 170121708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).