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

C21H30FN5O3 — CID 67014144

IUPAC3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCOCC[C@H](N)[C@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C[C@H]1C
InChIInChI=1S/C21H30FN5O3/c1-11-9-25(10-15(11)17(23)6-7-30-3)19-12(2)18-14(8-16(19)22)20(28)27(24)21(29)26(18)13-4-5-13/h8,11,13,15,17H,4-7,9-10,23-24H2,1-3H3/t11-,15+,17+/m1/s1
InChIKeyJMZBLZXEJZISCQ-PJQXDXOGSA-N
MW419.50 g/mol
LogP1.10
Rot. Bonds6

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

3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 67014144) has the molecular formula C21H30FN5O3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID67014144
Molecular FormulaC21H30FN5O3
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCOCC[C@H](N)[C@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C[C@H]1C
InChIInChI=1S/C21H30FN5O3/c1-11-9-25(10-15(11)17(23)6-7-30-3)19-12(2)18-14(8-16(19)22)20(28)27(24)21(29)26(18)13-4-5-13/h8,11,13,15,17H,4-7,9-10,23-24H2,1-3H3/t11-,15+,17+/m1/s1
InChIKeyJMZBLZXEJZISCQ-PJQXDXOGSA-N
XLogP1.10
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-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-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 67014144) is 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is COCC[C@H](N)[C@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C[C@H]1C.
What is the InChIKey of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is JMZBLZXEJZISCQ-PJQXDXOGSA-N. The full InChI is InChI=1S/C21H30FN5O3/c1-11-9-25(10-15(11)17(23)6-7-30-3)19-12(2)18-14(8-16(19)22)20(28)27(24)21(29)26(18)13-4-5-13/h8,11,13,15,17H,4-7,9-10,23-24H2,1-3H3/t11-,15+,17+/m1/s1.
What are the key properties of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 419.50 g/mol, XLogP of 1.10, 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-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 67014144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).