(6R)-17-amino-12-(cyclopropylmethyl)-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

C20H21F6N5O3 — CID 169137123

IUPAC(6R)-17-amino-12-(cyclopropylmethyl)-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(CC1CC1)C2=O
InChIInChI=1S/C20H21F6N5O3/c21-19(22,23)11-8-12(27)14-15-29-30-17(34-15)18(33,20(24,25)26)6-2-1-3-7-31(9-10-4-5-10)16(32)13(11)28-14/h8,10,33H,1-7,9,27H2/t18-/m1/s1
InChIKeyFTRKYEDJYLATFE-GOSISDBHSA-N
MW493.41 g/mol
LogP3.91
Rot. Bonds2

About (6R)-17-amino-12-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 169137123) has the molecular formula C20H21F6N5O3 and a molecular weight of 493.41 g/mol. Its IUPAC name is (6R)-17-amino-12-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 CID169137123
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC Name(6R)-17-amino-12-(cyclopropylmethyl)-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(CC1CC1)C2=O
InChIInChI=1S/C20H21F6N5O3/c21-19(22,23)11-8-12(27)14-15-29-30-17(34-15)18(33,20(24,25)26)6-2-1-3-7-31(9-10-4-5-10)16(32)13(11)28-14/h8,10,33H,1-7,9,27H2/t18-/m1/s1
InChIKeyFTRKYEDJYLATFE-GOSISDBHSA-N
XLogP3.91
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-17-amino-12-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 169137123) is (6R)-17-amino-12-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC1CC1)C2=O.
What is the InChIKey of (6R)-17-amino-12-(cyclopropylmethyl)-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 FTRKYEDJYLATFE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c21-19(22,23)11-8-12(27)14-15-29-30-17(34-15)18(33,20(24,25)26)6-2-1-3-7-31(9-10-4-5-10)16(32)13(11)28-14/h8,10,33H,1-7,9,27H2/t18-/m1/s1.
What are the key properties of (6R)-17-amino-12-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 493.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-12-(cyclopropylmethyl)-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 169137123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).