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

C24H28FN5O4 — CID 67013357

IUPAC3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2C[C@@H](C[C@@H](N)Oc3ccccc3)[C@H](F)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H28FN5O4/c1-33-22-19(10-9-17-21(22)29(15-7-8-15)24(32)30(27)23(17)31)28-12-14(18(25)13-28)11-20(26)34-16-5-3-2-4-6-16/h2-6,9-10,14-15,18,20H,7-8,11-13,26-27H2,1H3/t14-,18-,20+/m1/s1
InChIKeyDJWVSQJBPFMBOV-DJKXOVBDSA-N
MW469.52 g/mol
LogP1.75
Rot. Bonds7

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

3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (PubChem CID 67013357) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
PubChem CID67013357
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2C[C@@H](C[C@@H](N)Oc3ccccc3)[C@H](F)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H28FN5O4/c1-33-22-19(10-9-17-21(22)29(15-7-8-15)24(32)30(27)23(17)31)28-12-14(18(25)13-28)11-20(26)34-16-5-3-2-4-6-16/h2-6,9-10,14-15,18,20H,7-8,11-13,26-27H2,1H3/t14-,18-,20+/m1/s1
InChIKeyDJWVSQJBPFMBOV-DJKXOVBDSA-N
XLogP1.75
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (CID 67013357) is 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is COc1c(N2C[C@@H](C[C@@H](N)Oc3ccccc3)[C@H](F)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The InChIKey is DJWVSQJBPFMBOV-DJKXOVBDSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-33-22-19(10-9-17-21(22)29(15-7-8-15)24(32)30(27)23(17)31)28-12-14(18(25)13-28)11-20(26)34-16-5-3-2-4-6-16/h2-6,9-10,14-15,18,20H,7-8,11-13,26-27H2,1H3/t14-,18-,20+/m1/s1.
What are the key properties of 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione has a molecular weight of 469.52 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 67013357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).