(5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C26H29FN6O2 — CID 163217913

IUPAC(5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESC[C@H]1COc2c(-c3ccc(N4CCC(N(C)C)CC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C26H29FN6O2/c1-15-14-35-25-22(16-5-6-21(29-12-16)32-9-7-17(8-10-32)30(2)3)18(27)11-19-23(25)24-20(13-28-19)31(4)26(34)33(15)24/h5-6,11-13,15,17H,7-10,14H2,1-4H3/t15-/m0/s1
InChIKeyZELYVIXCVGAIET-HNNXBMFYSA-N
MW476.56 g/mol
LogP3.57
Rot. Bonds3

About (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

(5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 163217913) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name(5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID163217913
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name(5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESC[C@H]1COc2c(-c3ccc(N4CCC(N(C)C)CC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C26H29FN6O2/c1-15-14-35-25-22(16-5-6-21(29-12-16)32-9-7-17(8-10-32)30(2)3)18(27)11-19-23(25)24-20(13-28-19)31(4)26(34)33(15)24/h5-6,11-13,15,17H,7-10,14H2,1-4H3/t15-/m0/s1
InChIKeyZELYVIXCVGAIET-HNNXBMFYSA-N
XLogP3.57
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 163217913) is (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is C[C@H]1COc2c(-c3ccc(N4CCC(N(C)C)CC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C.
What is the InChIKey of (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is ZELYVIXCVGAIET-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-15-14-35-25-22(16-5-6-21(29-12-16)32-9-7-17(8-10-32)30(2)3)18(27)11-19-23(25)24-20(13-28-19)31(4)26(34)33(15)24/h5-6,11-13,15,17H,7-10,14H2,1-4H3/t15-/m0/s1.
What are the key properties of (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
(5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 476.56 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-10-fluoro-2,5-dimethyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 163217913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).