2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

C19H18F2N4O — CID 166459100

IUPAC2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESOc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(C1CC1)[C@H]3C(F)F
InChIInChI=1S/C19H18F2N4O/c20-18(21)17-16-12-9-14(11-3-1-2-4-15(11)26)23-24-19(12)22-13(16)7-8-25(17)10-5-6-10/h1-4,9-10,17-18,26H,5-8H2,(H,22,24)/t17-/m1/s1
InChIKeyHURJOOUHUBTPSM-QGZVFWFLSA-N
MW356.38 g/mol
LogP3.66
Rot. Bonds3

About 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 166459100) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.

Molecular Properties

Compound Name2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID166459100
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESOc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(C1CC1)[C@H]3C(F)F
InChIInChI=1S/C19H18F2N4O/c20-18(21)17-16-12-9-14(11-3-1-2-4-15(11)26)23-24-19(12)22-13(16)7-8-25(17)10-5-6-10/h1-4,9-10,17-18,26H,5-8H2,(H,22,24)/t17-/m1/s1
InChIKeyHURJOOUHUBTPSM-QGZVFWFLSA-N
XLogP3.66
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The IUPAC name of 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 166459100) is 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.
What is the SMILES notation for 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The canonical SMILES for 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is Oc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(C1CC1)[C@H]3C(F)F.
What is the InChIKey of 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is HURJOOUHUBTPSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18F2N4O/c20-18(21)17-16-12-9-14(11-3-1-2-4-15(11)26)23-24-19(12)22-13(16)7-8-25(17)10-5-6-10/h1-4,9-10,17-18,26H,5-8H2,(H,22,24)/t17-/m1/s1.
What are the key properties of 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol has a molecular weight of 356.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is sourced from PubChem (CID 166459100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).