3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

C24H27F2N5O3 — CID 69072830

IUPAC3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H27F2N5O3/c1-13-21-16(23(32)31(28)24(33)30(21)14-7-8-14)9-18(25)22(13)29-10-17(19(26)11-29)20(27)12-34-15-5-3-2-4-6-15/h2-6,9,14,17,19-20H,7-8,10-12,27-28H2,1H3/t17-,19+,20-/m0/s1
InChIKeyCGZAJPLOVGTWQD-SXLOBPIMSA-N
MW471.51 g/mol
LogP1.84
Rot. Bonds6

About 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 69072830) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID69072830
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H27F2N5O3/c1-13-21-16(23(32)31(28)24(33)30(21)14-7-8-14)9-18(25)22(13)29-10-17(19(26)11-29)20(27)12-34-15-5-3-2-4-6-15/h2-6,9,14,17,19-20H,7-8,10-12,27-28H2,1H3/t17-,19+,20-/m0/s1
InChIKeyCGZAJPLOVGTWQD-SXLOBPIMSA-N
XLogP1.84
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 69072830) is 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is Cc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is CGZAJPLOVGTWQD-SXLOBPIMSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-13-21-16(23(32)31(28)24(33)30(21)14-7-8-14)9-18(25)22(13)29-10-17(19(26)11-29)20(27)12-34-15-5-3-2-4-6-15/h2-6,9,14,17,19-20H,7-8,10-12,27-28H2,1H3/t17-,19+,20-/m0/s1.
What are the key properties of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 471.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 69072830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).