(3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C26H30FN5O3 — CID 24872979

IUPAC(3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESCO[C@@H]1CN(C[C@@H]2Cn3c(=O)ccc4ncc(F)c2c43)CC[C@@H]1NCc1cc2c(cn1)OCCC2
InChIInChI=1S/C26H30FN5O3/c1-34-23-15-31(7-6-20(23)29-10-18-9-16-3-2-8-35-22(16)12-28-18)13-17-14-32-24(33)5-4-21-26(32)25(17)19(27)11-30-21/h4-5,9,11-12,17,20,23,29H,2-3,6-8,10,13-15H2,1H3/t17-,20+,23-/m1/s1
InChIKeyJDCKJCUNTNWXRF-DHJUGAMNSA-N
MW479.56 g/mol
LogP2.23
Rot. Bonds6

About (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 24872979) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID24872979
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name(3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESCO[C@@H]1CN(C[C@@H]2Cn3c(=O)ccc4ncc(F)c2c43)CC[C@@H]1NCc1cc2c(cn1)OCCC2
InChIInChI=1S/C26H30FN5O3/c1-34-23-15-31(7-6-20(23)29-10-18-9-16-3-2-8-35-22(16)12-28-18)13-17-14-32-24(33)5-4-21-26(32)25(17)19(27)11-30-21/h4-5,9,11-12,17,20,23,29H,2-3,6-8,10,13-15H2,1H3/t17-,20+,23-/m1/s1
InChIKeyJDCKJCUNTNWXRF-DHJUGAMNSA-N
XLogP2.23
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 24872979) is (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is CO[C@@H]1CN(C[C@@H]2Cn3c(=O)ccc4ncc(F)c2c43)CC[C@@H]1NCc1cc2c(cn1)OCCC2.
What is the InChIKey of (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is JDCKJCUNTNWXRF-DHJUGAMNSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-34-23-15-31(7-6-20(23)29-10-18-9-16-3-2-8-35-22(16)12-28-18)13-17-14-32-24(33)5-4-21-26(32)25(17)19(27)11-30-21/h4-5,9,11-12,17,20,23,29H,2-3,6-8,10,13-15H2,1H3/t17-,20+,23-/m1/s1.
What are the key properties of (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 479.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3R,4S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 24872979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).