4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide

C21H18ClFN4O4 — CID 11655210

IUPAC4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(C(=O)N[C@@H]4C[C@@H]4F)c(Cl)c3N)c2cc1C(N)=O
InChIInChI=1S/C21H18ClFN4O4/c1-30-17-8-13-10(6-11(17)20(25)28)15(4-5-26-13)31-16-3-2-9(18(22)19(16)24)21(29)27-14-7-12(14)23/h2-6,8,12,14H,7,24H2,1H3,(H2,25,28)(H,27,29)/t12-,14+/m0/s1
InChIKeyALQHNZLBHJUYOL-GXTWGEPZSA-N
MW444.85 g/mol
LogP3.21
Rot. Bonds6

About 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 11655210) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID11655210
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(C(=O)N[C@@H]4C[C@@H]4F)c(Cl)c3N)c2cc1C(N)=O
InChIInChI=1S/C21H18ClFN4O4/c1-30-17-8-13-10(6-11(17)20(25)28)15(4-5-26-13)31-16-3-2-9(18(22)19(16)24)21(29)27-14-7-12(14)23/h2-6,8,12,14H,7,24H2,1H3,(H2,25,28)(H,27,29)/t12-,14+/m0/s1
InChIKeyALQHNZLBHJUYOL-GXTWGEPZSA-N
XLogP3.21
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 11655210) is 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(C(=O)N[C@@H]4C[C@@H]4F)c(Cl)c3N)c2cc1C(N)=O.
What is the InChIKey of 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is ALQHNZLBHJUYOL-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c1-30-17-8-13-10(6-11(17)20(25)28)15(4-5-26-13)31-16-3-2-9(18(22)19(16)24)21(29)27-14-7-12(14)23/h2-6,8,12,14H,7,24H2,1H3,(H2,25,28)(H,27,29)/t12-,14+/m0/s1.
What are the key properties of 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 444.85 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-chloro-4-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 11655210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).