(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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

C27H25F8N5O3 — CID 169137399

IUPAC(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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(Cc1cccc(C3CC(F)(F)C3)c1)C2=O
InChIInChI=1S/C27H25F8N5O3/c28-24(29)11-16(12-24)15-6-4-5-14(9-15)13-40-8-3-1-2-7-25(42,27(33,34)35)23-39-38-21(43-23)20-18(36)10-17(26(30,31)32)19(37-20)22(40)41/h4-6,9-10,16,42H,1-3,7-8,11-13,36H2/t25-/m1/s1
InChIKeyOGWBSAFJVDNCFP-RUZDIDTESA-N
MW619.51 g/mol
LogP6.21
Rot. Bonds3

About (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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

(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 169137399) has the molecular formula C27H25F8N5O3 and a molecular weight of 619.51 g/mol. Its IUPAC name is (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 Name(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 CID169137399
Molecular FormulaC27H25F8N5O3
Molecular Weight619.51 g/mol
Exact Mass619.18
IUPAC Name(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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(Cc1cccc(C3CC(F)(F)C3)c1)C2=O
InChIInChI=1S/C27H25F8N5O3/c28-24(29)11-16(12-24)15-6-4-5-14(9-15)13-40-8-3-1-2-7-25(42,27(33,34)35)23-39-38-21(43-23)20-18(36)10-17(26(30,31)32)19(37-20)22(40)41/h4-6,9-10,16,42H,1-3,7-8,11-13,36H2/t25-/m1/s1
InChIKeyOGWBSAFJVDNCFP-RUZDIDTESA-N
XLogP6.21
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 169137399) is (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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(Cc1cccc(C3CC(F)(F)C3)c1)C2=O.
What is the InChIKey of (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 OGWBSAFJVDNCFP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25F8N5O3/c28-24(29)11-16(12-24)15-6-4-5-14(9-15)13-40-8-3-1-2-7-25(42,27(33,34)35)23-39-38-21(43-23)20-18(36)10-17(26(30,31)32)19(37-20)22(40)41/h4-6,9-10,16,42H,1-3,7-8,11-13,36H2/t25-/m1/s1.
What are the key properties of (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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?
(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 619.51 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-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 169137399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).