(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C16H18F2N4O — CID 175710455

IUPAC(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILES[2H]C1CCc2cc(ccn2)-c2c(cnn2C(F)F)NC(=O)[C@H](C)C1[2H]
InChIInChI=1S/C16H18F2N4O/c1-10-4-2-3-5-12-8-11(6-7-19-12)14-13(21-15(10)23)9-20-22(14)16(17)18/h6-10,16H,2-5H2,1H3,(H,21,23)/t10-/m1/s1/i2D,4D/t2?,4?,10-
InChIKeyMPISZKWJZRFNFT-BFDPFPQVSA-N
MW322.36 g/mol
LogP3.64
Rot. Bonds1

About (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 175710455) has the molecular formula C16H18F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID175710455
Molecular FormulaC16H18F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILES[2H]C1CCc2cc(ccn2)-c2c(cnn2C(F)F)NC(=O)[C@H](C)C1[2H]
InChIInChI=1S/C16H18F2N4O/c1-10-4-2-3-5-12-8-11(6-7-19-12)14-13(21-15(10)23)9-20-22(14)16(17)18/h6-10,16H,2-5H2,1H3,(H,21,23)/t10-/m1/s1/i2D,4D/t2?,4?,10-
InChIKeyMPISZKWJZRFNFT-BFDPFPQVSA-N
XLogP3.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 175710455) is (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is [2H]C1CCc2cc(ccn2)-c2c(cnn2C(F)F)NC(=O)[C@H](C)C1[2H].
What is the InChIKey of (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is MPISZKWJZRFNFT-BFDPFPQVSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-10-4-2-3-5-12-8-11(6-7-19-12)14-13(21-15(10)23)9-20-22(14)16(17)18/h6-10,16H,2-5H2,1H3,(H,21,23)/t10-/m1/s1/i2D,4D/t2?,4?,10-.
What are the key properties of (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 322.36 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-10,11-dideuterio-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 175710455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).