(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C22H19F2N5O3 — CID 146047820

IUPAC(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCOc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cn1
InChIInChI=1S/C22H19F2N5O3/c1-31-18-9-6-12(10-25-18)14-7-8-17-27-20-15(30)11-26-19(21(20)29(17)28-14)13-4-2-3-5-16(13)32-22(23)24/h2-10,15,19,22,26,30H,11H2,1H3/t15-,19+/m0/s1
InChIKeyBKTVDSFXXWQGOH-HNAYVOBHSA-N
MW439.42 g/mol
LogP3.13
Rot. Bonds5

About (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 146047820) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID146047820
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCOc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cn1
InChIInChI=1S/C22H19F2N5O3/c1-31-18-9-6-12(10-25-18)14-7-8-17-27-20-15(30)11-26-19(21(20)29(17)28-14)13-4-2-3-5-16(13)32-22(23)24/h2-10,15,19,22,26,30H,11H2,1H3/t15-,19+/m0/s1
InChIKeyBKTVDSFXXWQGOH-HNAYVOBHSA-N
XLogP3.13
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 146047820) is (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.
What is the SMILES notation for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is COc1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cn1.
What is the InChIKey of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is BKTVDSFXXWQGOH-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-31-18-9-6-12(10-25-18)14-7-8-17-27-20-15(30)11-26-19(21(20)29(17)28-14)13-4-2-3-5-16(13)32-22(23)24/h2-10,15,19,22,26,30H,11H2,1H3/t15-,19+/m0/s1.
What are the key properties of (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 439.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 146047820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).