N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide

C25H27FN2O3 — CID 97497096

IUPACN-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N[C@@H]3CCCc4c3[nH]c3ccc(F)cc43)CCOCC2)cc1
InChIInChI=1S/C25H27FN2O3/c1-30-18-8-5-16(6-9-18)25(11-13-31-14-12-25)24(29)28-22-4-2-3-19-20-15-17(26)7-10-21(20)27-23(19)22/h5-10,15,22,27H,2-4,11-14H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyBUHVTJAAWFCPGP-JOCHJYFZSA-N
MW422.50 g/mol
LogP4.56
Rot. Bonds4

About N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide

N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 97497096) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID97497096
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC NameN-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N[C@@H]3CCCc4c3[nH]c3ccc(F)cc43)CCOCC2)cc1
InChIInChI=1S/C25H27FN2O3/c1-30-18-8-5-16(6-9-18)25(11-13-31-14-12-25)24(29)28-22-4-2-3-19-20-15-17(26)7-10-21(20)27-23(19)22/h5-10,15,22,27H,2-4,11-14H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyBUHVTJAAWFCPGP-JOCHJYFZSA-N
XLogP4.56
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 97497096) is N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)N[C@@H]3CCCc4c3[nH]c3ccc(F)cc43)CCOCC2)cc1.
What is the InChIKey of N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is BUHVTJAAWFCPGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-30-18-8-5-16(6-9-18)25(11-13-31-14-12-25)24(29)28-22-4-2-3-19-20-15-17(26)7-10-21(20)27-23(19)22/h5-10,15,22,27H,2-4,11-14H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 97497096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).