[3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone

C28H26FN5O2 — CID 175728517

IUPAC[3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCn2cc(-c3c[nH]cc3-c3noc4ccccc34)c3cc(F)cc(c32)C1
InChIInChI=1S/C28H26FN5O2/c29-19-12-18-16-34(28(35)32-8-4-1-5-9-32)11-10-33-17-24(21(13-19)27(18)33)22-14-30-15-23(22)26-20-6-2-3-7-25(20)36-31-26/h2-3,6-7,12-15,17,30H,1,4-5,8-11,16H2
InChIKeyBBIXXQKRPMBCCI-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.01
Rot. Bonds2

About [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone

[3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone (PubChem CID 175728517) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone
PubChem CID175728517
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name[3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCn2cc(-c3c[nH]cc3-c3noc4ccccc34)c3cc(F)cc(c32)C1
InChIInChI=1S/C28H26FN5O2/c29-19-12-18-16-34(28(35)32-8-4-1-5-9-32)11-10-33-17-24(21(13-19)27(18)33)22-14-30-15-23(22)26-20-6-2-3-7-25(20)36-31-26/h2-3,6-7,12-15,17,30H,1,4-5,8-11,16H2
InChIKeyBBIXXQKRPMBCCI-UHFFFAOYSA-N
XLogP6.01
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone (CID 175728517) is [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CCn2cc(-c3c[nH]cc3-c3noc4ccccc34)c3cc(F)cc(c32)C1.
What is the InChIKey of [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone?
The InChIKey is BBIXXQKRPMBCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c29-19-12-18-16-34(28(35)32-8-4-1-5-9-32)11-10-33-17-24(21(13-19)27(18)33)22-14-30-15-23(22)26-20-6-2-3-7-25(20)36-31-26/h2-3,6-7,12-15,17,30H,1,4-5,8-11,16H2.
What are the key properties of [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone?
[3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone has a molecular weight of 483.55 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,2-benzoxazol-3-yl)-1H-pyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 175728517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).