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

C20H28FN5O3 — CID 67013710

IUPAC3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
SMILESCCO[C@H](N)C[C@@H]1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C[C@@H]1F
InChIInChI=1S/C20H28FN5O3/c1-3-29-17(22)8-12-9-24(10-15(12)21)16-7-6-14-18(11(16)2)25(13-4-5-13)20(28)26(23)19(14)27/h6-7,12-13,15,17H,3-5,8-10,22-23H2,1-2H3/t12-,15+,17+/m1/s1
InChIKeyNETGJJNKBHJUBZ-PVUWLOKVSA-N
MW405.47 g/mol
LogP1.01
Rot. Bonds6

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

3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione (PubChem CID 67013710) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
PubChem CID67013710
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
SMILESCCO[C@H](N)C[C@@H]1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C[C@@H]1F
InChIInChI=1S/C20H28FN5O3/c1-3-29-17(22)8-12-9-24(10-15(12)21)16-7-6-14-18(11(16)2)25(13-4-5-13)20(28)26(23)19(14)27/h6-7,12-13,15,17H,3-5,8-10,22-23H2,1-2H3/t12-,15+,17+/m1/s1
InChIKeyNETGJJNKBHJUBZ-PVUWLOKVSA-N
XLogP1.01
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione (CID 67013710) is 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione is CCO[C@H](N)C[C@@H]1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C[C@@H]1F.
What is the InChIKey of 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The InChIKey is NETGJJNKBHJUBZ-PVUWLOKVSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-3-29-17(22)8-12-9-24(10-15(12)21)16-7-6-14-18(11(16)2)25(13-4-5-13)20(28)26(23)19(14)27/h6-7,12-13,15,17H,3-5,8-10,22-23H2,1-2H3/t12-,15+,17+/m1/s1.
What are the key properties of 3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione has a molecular weight of 405.47 g/mol, XLogP of 1.01, 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,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 67013710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).