N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide

C25H22FN7O2 — CID 68760445

IUPACN-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@H]5COC[C@@H]5N)cc4)c23)cn1
InChIInChI=1S/C25H22FN7O2/c1-33-10-15(7-30-33)19-6-16-20(9-28-19)31-24-23(16)22(17(26)8-29-24)13-2-4-14(5-3-13)25(34)32-21-12-35-11-18(21)27/h2-10,18,21H,11-12,27H2,1H3,(H,29,31)(H,32,34)/t18-,21-/m0/s1
InChIKeyRBSTVHSKRDBFIC-RXVVDRJESA-N
MW471.50 g/mol
LogP2.77
Rot. Bonds4

About N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide

N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide (PubChem CID 68760445) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide
PubChem CID68760445
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC NameN-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@H]5COC[C@@H]5N)cc4)c23)cn1
InChIInChI=1S/C25H22FN7O2/c1-33-10-15(7-30-33)19-6-16-20(9-28-19)31-24-23(16)22(17(26)8-29-24)13-2-4-14(5-3-13)25(34)32-21-12-35-11-18(21)27/h2-10,18,21H,11-12,27H2,1H3,(H,29,31)(H,32,34)/t18-,21-/m0/s1
InChIKeyRBSTVHSKRDBFIC-RXVVDRJESA-N
XLogP2.77
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide?
The IUPAC name of N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide (CID 68760445) is N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide.
What is the SMILES notation for N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide?
The canonical SMILES for N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@H]5COC[C@@H]5N)cc4)c23)cn1.
What is the InChIKey of N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide?
The InChIKey is RBSTVHSKRDBFIC-RXVVDRJESA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-33-10-15(7-30-33)19-6-16-20(9-28-19)31-24-23(16)22(17(26)8-29-24)13-2-4-14(5-3-13)25(34)32-21-12-35-11-18(21)27/h2-10,18,21H,11-12,27H2,1H3,(H,29,31)(H,32,34)/t18-,21-/m0/s1.
What are the key properties of N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide?
N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide has a molecular weight of 471.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-aminooxolan-3-yl]-4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzamide is sourced from PubChem (CID 68760445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).