(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

C16H19F2N5O — CID 118277711

IUPAC(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N)c2ccnc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H19F2N5O/c1-9-3-2-4-11(19)10-5-6-20-12(7-10)14-13(22-15(9)24)8-21-23(14)16(17)18/h5-9,11,16H,2-4,19H2,1H3,(H,22,24)/t9-,11+/m1/s1
InChIKeyORHGQGWEIAFZEC-KOLCDFICSA-N
MW335.36 g/mol
LogP3.10
Rot. Bonds1

About (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one (PubChem CID 118277711) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
PubChem CID118277711
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N)c2ccnc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H19F2N5O/c1-9-3-2-4-11(19)10-5-6-20-12(7-10)14-13(22-15(9)24)8-21-23(14)16(17)18/h5-9,11,16H,2-4,19H2,1H3,(H,22,24)/t9-,11+/m1/s1
InChIKeyORHGQGWEIAFZEC-KOLCDFICSA-N
XLogP3.10
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The IUPAC name of (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one (CID 118277711) is (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one is C[C@@H]1CCC[C@H](N)c2ccnc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The InChIKey is ORHGQGWEIAFZEC-KOLCDFICSA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-9-3-2-4-11(19)10-5-6-20-12(7-10)14-13(22-15(9)24)8-21-23(14)16(17)18/h5-9,11,16H,2-4,19H2,1H3,(H,22,24)/t9-,11+/m1/s1.
What are the key properties of (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
(9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one has a molecular weight of 335.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-amino-3-(difluoromethyl)-9-methyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one is sourced from PubChem (CID 118277711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).