4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid

C23H24FN5O4 — CID 171710870

IUPAC4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid
SMILESO=C(NC[C@H]1[C@H]2CN(c3ncnc4[nH]ccc34)C[C@]23CC[C@H]1O3)c1ccc(F)cc1.O=CO
InChIInChI=1S/C22H22FN5O2.CH2O2/c23-14-3-1-13(2-4-14)21(29)25-9-16-17-10-28(11-22(17)7-5-18(16)30-22)20-15-6-8-24-19(15)26-12-27-20;2-1-3/h1-4,6,8,12,16-18H,5,7,9-11H2,(H,25,29)(H,24,26,27);1H,(H,2,3)/t16-,17+,18+,22+;/m0./s1
InChIKeyNMWMQRPIZMDTLI-QBVLTSGRSA-N
MW453.47 g/mol
LogP2.21
Rot. Bonds4

About 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid

4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid (PubChem CID 171710870) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid.

Molecular Properties

Compound Name4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid
PubChem CID171710870
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid
SMILESO=C(NC[C@H]1[C@H]2CN(c3ncnc4[nH]ccc34)C[C@]23CC[C@H]1O3)c1ccc(F)cc1.O=CO
InChIInChI=1S/C22H22FN5O2.CH2O2/c23-14-3-1-13(2-4-14)21(29)25-9-16-17-10-28(11-22(17)7-5-18(16)30-22)20-15-6-8-24-19(15)26-12-27-20;2-1-3/h1-4,6,8,12,16-18H,5,7,9-11H2,(H,25,29)(H,24,26,27);1H,(H,2,3)/t16-,17+,18+,22+;/m0./s1
InChIKeyNMWMQRPIZMDTLI-QBVLTSGRSA-N
XLogP2.21
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
CID 155498118
2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
CID 171712738
4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500096
N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155493206
2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500331
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 154818591
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
5-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155918675
(1S,5S,6R,7R)-6-[[(4-chlorobenzoyl)amino]methyl]-N-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 155508425
2-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155912231
4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
CID 166311448
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid?
The IUPAC name of 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid (CID 171710870) is 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid.
What is the SMILES notation for 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid?
The canonical SMILES for 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid is O=C(NC[C@H]1[C@H]2CN(c3ncnc4[nH]ccc34)C[C@]23CC[C@H]1O3)c1ccc(F)cc1.O=CO.
What is the InChIKey of 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid?
The InChIKey is NMWMQRPIZMDTLI-QBVLTSGRSA-N. The full InChI is InChI=1S/C22H22FN5O2.CH2O2/c23-14-3-1-13(2-4-14)21(29)25-9-16-17-10-28(11-22(17)7-5-18(16)30-22)20-15-6-8-24-19(15)26-12-27-20;2-1-3/h1-4,6,8,12,16-18H,5,7,9-11H2,(H,25,29)(H,24,26,27);1H,(H,2,3)/t16-,17+,18+,22+;/m0./s1.
What are the key properties of 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid?
4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid has a molecular weight of 453.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid is sourced from PubChem (CID 171710870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).