6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole

About 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole

6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole (PubChem CID 10341342) has the molecular formula C24H23F2N3O and a molecular weight of 407.46 g/mol. Its IUPAC name is 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole.

Molecular Properties

Compound Name	6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole
PubChem CID	10341342
Molecular Formula	C24H23F2N3O
Molecular Weight	407.46 g/mol
Exact Mass	407.18
IUPAC Name	6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole
SMILES	Fc1ccc2c(CCCCN3[C@H]4CC[C@@H]3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChI	InChI=1S/C24H23F2N3O/c25-14-5-8-19-18(11-14)24-21(27-19)13-16-6-9-22(24)29(16)10-2-1-3-20-17-7-4-15(26)12-23(17)30-28-20/h4-5,7-8,11-12,16,22,27H,1-3,6,9-10,13H2/t16-,22+/m0/s1
InChIKey	RKKLLFDATFBVDR-KSFYIVLOSA-N
XLogP	5.67
TPSA	45.06 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole?

The IUPAC name of 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole (CID 10341342) is 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole.

What is the SMILES notation for 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole?

The canonical SMILES for 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole is Fc1ccc2c(CCCCN3[C@H]4CC[C@@H]3c3c([nH]c5ccc(F)cc35)C4)noc2c1.

What is the InChIKey of 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole?

The InChIKey is RKKLLFDATFBVDR-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H23F2N3O/c25-14-5-8-19-18(11-14)24-21(27-19)13-16-6-9-22(24)29(16)10-2-1-3-20-17-7-4-15(26)12-23(17)30-28-20/h4-5,7-8,11-12,16,22,27H,1-3,6,9-10,13H2/t16-,22+/m0/s1.

What are the key properties of 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole?

6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole has a molecular weight of 407.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[(1R,12S)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]butyl]-1,2-benzoxazole is sourced from PubChem (CID 10341342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).