7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

C17H21FN4O3 — CID 52942304

IUPAC7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C17H21FN4O3/c1-25-15-13-11(16(23)20-17(24)22(13)10-2-3-10)6-12(18)14(15)21-5-4-9(7-19)8-21/h6,9-10H,2-5,7-8,19H2,1H3,(H,20,23,24)/t9-/m0/s1
InChIKeyJRZBJEMAKDKXDD-VIFPVBQESA-N
MW348.38 g/mol
LogP0.96
Rot. Bonds4

About 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 52942304) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID52942304
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C17H21FN4O3/c1-25-15-13-11(16(23)20-17(24)22(13)10-2-3-10)6-12(18)14(15)21-5-4-9(7-19)8-21/h6,9-10H,2-5,7-8,19H2,1H3,(H,20,23,24)/t9-/m0/s1
InChIKeyJRZBJEMAKDKXDD-VIFPVBQESA-N
XLogP0.96
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 52942304) is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is JRZBJEMAKDKXDD-VIFPVBQESA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-25-15-13-11(16(23)20-17(24)22(13)10-2-3-10)6-12(18)14(15)21-5-4-9(7-19)8-21/h6,9-10H,2-5,7-8,19H2,1H3,(H,20,23,24)/t9-/m0/s1.
What are the key properties of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 348.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 52942304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).