tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate

C28H27ClF2N4O2 — CID 171793246

IUPACtert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate
SMILESCc1ccc(Nc2cc(CCNC3=C(F)N3C(=O)OC(C)(C)C)c3[nH]c4ccc(Cl)cc4c3c2)cc1F
InChIInChI=1S/C28H27ClF2N4O2/c1-15-5-7-18(14-22(15)30)33-19-11-16(24-21(13-19)20-12-17(29)6-8-23(20)34-24)9-10-32-26-25(31)35(26)27(36)37-28(2,3)4/h5-8,11-14,32-34H,9-10H2,1-4H3
InChIKeyYDJQEEISBBZIPT-UHFFFAOYSA-N
MW525.00 g/mol
LogP7.64
Rot. Bonds6

About tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate

tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate (PubChem CID 171793246) has the molecular formula C28H27ClF2N4O2 and a molecular weight of 525.00 g/mol. Its IUPAC name is tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate
PubChem CID171793246
Molecular FormulaC28H27ClF2N4O2
Molecular Weight525.00 g/mol
Exact Mass524.18
IUPAC Nametert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate
SMILESCc1ccc(Nc2cc(CCNC3=C(F)N3C(=O)OC(C)(C)C)c3[nH]c4ccc(Cl)cc4c3c2)cc1F
InChIInChI=1S/C28H27ClF2N4O2/c1-15-5-7-18(14-22(15)30)33-19-11-16(24-21(13-19)20-12-17(29)6-8-23(20)34-24)9-10-32-26-25(31)35(26)27(36)37-28(2,3)4/h5-8,11-14,32-34H,9-10H2,1-4H3
InChIKeyYDJQEEISBBZIPT-UHFFFAOYSA-N
XLogP7.64
TPSA69.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate (CID 171793246) is tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate is Cc1ccc(Nc2cc(CCNC3=C(F)N3C(=O)OC(C)(C)C)c3[nH]c4ccc(Cl)cc4c3c2)cc1F.
What is the InChIKey of tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate?
The InChIKey is YDJQEEISBBZIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O2/c1-15-5-7-18(14-22(15)30)33-19-11-16(24-21(13-19)20-12-17(29)6-8-23(20)34-24)9-10-32-26-25(31)35(26)27(36)37-28(2,3)4/h5-8,11-14,32-34H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate?
tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate has a molecular weight of 525.00 g/mol, XLogP of 7.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[6-chloro-3-(3-fluoro-4-methylanilino)-9H-carbazol-1-yl]ethylamino]-3-fluoroazirine-1-carboxylate is sourced from PubChem (CID 171793246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).