(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one

C26H29FN4O4 — CID 25103723

IUPAC(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
SMILESO=c1ccc2ccc(F)c3c2n1[C@H](CN1CC[C@H](NCc2cc4c(cn2)OCCC4)[C@H](O)C1)CO3
InChIInChI=1S/C26H29FN4O4/c27-20-5-3-16-4-6-24(33)31-19(15-35-26(20)25(16)31)13-30-8-7-21(22(32)14-30)29-11-18-10-17-2-1-9-34-23(17)12-28-18/h3-6,10,12,19,21-22,29,32H,1-2,7-9,11,13-15H2/t19-,21+,22-/m1/s1
InChIKeyMKQXDXSJZBHZRF-BAGYTPMASA-N
MW480.54 g/mol
LogP2.02
Rot. Bonds5

About (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one

(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one (PubChem CID 25103723) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one.

Molecular Properties

Compound Name(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
PubChem CID25103723
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
SMILESO=c1ccc2ccc(F)c3c2n1[C@H](CN1CC[C@H](NCc2cc4c(cn2)OCCC4)[C@H](O)C1)CO3
InChIInChI=1S/C26H29FN4O4/c27-20-5-3-16-4-6-24(33)31-19(15-35-26(20)25(16)31)13-30-8-7-21(22(32)14-30)29-11-18-10-17-2-1-9-34-23(17)12-28-18/h3-6,10,12,19,21-22,29,32H,1-2,7-9,11,13-15H2/t19-,21+,22-/m1/s1
InChIKeyMKQXDXSJZBHZRF-BAGYTPMASA-N
XLogP2.02
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-((4-(((3,4-Dihydro-2H-pyrano(2,3-c)pyridin-6-yl)methyl)amino)-1-piperidinyl)methyl)-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione
CID 25101874
Azd-9742
CID 25008769
(S)-4-((4-(((2,3-Dihydro-[1,4]dioxino[2,3-C]pyridin-7-Yl)methyl)amino)piperidin-1-Yl)methyl)-3-Fluoro-4-Hydroxy-4h-Pyrrolo[3,2,1-De][1,5]naphthyridin-7(5h)-One
CID 23633343
1-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-7-methoxyquinolin-2(1H)-one
CID 11983362
4-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-2H-1,4-benzoxazin-3(4H)-one
CID 15982018
1-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 15983304
3-[[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 16658873
1-[2-[(3S,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 25008593
1-[2-[(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-methoxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 25008771
1-[2-[(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 60201945
1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-hydroxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 60202105
1-[2-[(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-hydroxypiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
CID 60202107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
The IUPAC name of (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one (CID 25103723) is (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one.
What is the SMILES notation for (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
The canonical SMILES for (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one is O=c1ccc2ccc(F)c3c2n1[C@H](CN1CC[C@H](NCc2cc4c(cn2)OCCC4)[C@H](O)C1)CO3.
What is the InChIKey of (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
The InChIKey is MKQXDXSJZBHZRF-BAGYTPMASA-N. The full InChI is InChI=1S/C26H29FN4O4/c27-20-5-3-16-4-6-24(33)31-19(15-35-26(20)25(16)31)13-30-8-7-21(22(32)14-30)29-11-18-10-17-2-1-9-34-23(17)12-28-18/h3-6,10,12,19,21-22,29,32H,1-2,7-9,11,13-15H2/t19-,21+,22-/m1/s1.
What are the key properties of (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
(2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one has a molecular weight of 480.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one is sourced from PubChem (CID 25103723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).