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

C24H28FN5O3 — CID 69075195

IUPAC3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2CCC([C@@H](N)COc3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H28FN5O3/c1-14-21-18(23(31)30(27)24(32)29(21)16-7-8-16)11-19(25)22(14)28-10-9-15(12-28)20(26)13-33-17-5-3-2-4-6-17/h2-6,11,15-16,20H,7-10,12-13,26-27H2,1H3/t15?,20-/m0/s1
InChIKeyQWFJOUZUSNZNMP-MBABXSBOSA-N
MW453.52 g/mol
LogP1.89
Rot. Bonds6

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

3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 69075195) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID69075195
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(N2CCC([C@@H](N)COc3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H28FN5O3/c1-14-21-18(23(31)30(27)24(32)29(21)16-7-8-16)11-19(25)22(14)28-10-9-15(12-28)20(26)13-33-17-5-3-2-4-6-17/h2-6,11,15-16,20H,7-10,12-13,26-27H2,1H3/t15?,20-/m0/s1
InChIKeyQWFJOUZUSNZNMP-MBABXSBOSA-N
XLogP1.89
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 69075195) is 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is Cc1c(N2CCC([C@@H](N)COc3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is QWFJOUZUSNZNMP-MBABXSBOSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-14-21-18(23(31)30(27)24(32)29(21)16-7-8-16)11-19(25)22(14)28-10-9-15(12-28)20(26)13-33-17-5-3-2-4-6-17/h2-6,11,15-16,20H,7-10,12-13,26-27H2,1H3/t15?,20-/m0/s1.
What are the key properties of 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?
3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 453.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 69075195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).