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

C17H16F2N4O — CID 166459105

IUPAC2-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCN1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@H]1C(F)F
InChIInChI=1S/C17H16F2N4O/c1-23-7-6-11-14(15(23)16(18)19)10-8-12(21-22-17(10)20-11)9-4-2-3-5-13(9)24/h2-5,8,15-16,24H,6-7H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeySRKLYIDHBVYVFA-HNNXBMFYSA-N
MW330.34 g/mol
LogP3.12
Rot. Bonds2

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

2-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 166459105) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(3S)-3-(difluoromethyl)-4-methyl-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-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID166459105
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCN1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@H]1C(F)F
InChIInChI=1S/C17H16F2N4O/c1-23-7-6-11-14(15(23)16(18)19)10-8-12(21-22-17(10)20-11)9-4-2-3-5-13(9)24/h2-5,8,15-16,24H,6-7H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeySRKLYIDHBVYVFA-HNNXBMFYSA-N
XLogP3.12
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(difluoromethyl)-4-methyl-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-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 166459105) is 2-[(3S)-3-(difluoromethyl)-4-methyl-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-[(3S)-3-(difluoromethyl)-4-methyl-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-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is CN1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@H]1C(F)F.
What is the InChIKey of 2-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is SRKLYIDHBVYVFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-23-7-6-11-14(15(23)16(18)19)10-8-12(21-22-17(10)20-11)9-4-2-3-5-13(9)24/h2-5,8,15-16,24H,6-7H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-(difluoromethyl)-4-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[(3S)-3-(difluoromethyl)-4-methyl-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 330.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(difluoromethyl)-4-methyl-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 166459105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).