7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione

C21H25F5N4O3 — CID 154207469

IUPAC7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione
SMILESCOC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(C(F)F)C(F)C1N1CC2CCC(F)(F)C(N)C2C1
InChIInChI=1S/C21H25F5N4O3/c1-33-16-14-12(19(31)28-20(32)30(14)9-2-3-9)11(18(23)24)13(22)15(16)29-6-8-4-5-21(25,26)17(27)10(8)7-29/h8-10,13,15,17-18H,2-7,27H2,1H3,(H,28,31,32)
InChIKeyLPKNKQKFZJKKDN-UHFFFAOYSA-N
MW476.45 g/mol
LogP0.07
Rot. Bonds4

About 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione

7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione (PubChem CID 154207469) has the molecular formula C21H25F5N4O3 and a molecular weight of 476.45 g/mol. Its IUPAC name is 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione.

Molecular Properties

Compound Name7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione
PubChem CID154207469
Molecular FormulaC21H25F5N4O3
Molecular Weight476.45 g/mol
Exact Mass476.18
IUPAC Name7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione
SMILESCOC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(C(F)F)C(F)C1N1CC2CCC(F)(F)C(N)C2C1
InChIInChI=1S/C21H25F5N4O3/c1-33-16-14-12(19(31)28-20(32)30(14)9-2-3-9)11(18(23)24)13(22)15(16)29-6-8-4-5-21(25,26)17(27)10(8)7-29/h8-10,13,15,17-18H,2-7,27H2,1H3,(H,28,31,32)
InChIKeyLPKNKQKFZJKKDN-UHFFFAOYSA-N
XLogP0.07
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-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 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione?
The IUPAC name of 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione (CID 154207469) is 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione.
What is the SMILES notation for 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione?
The canonical SMILES for 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione is COC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(C(F)F)C(F)C1N1CC2CCC(F)(F)C(N)C2C1.
What is the InChIKey of 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione?
The InChIKey is LPKNKQKFZJKKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N4O3/c1-33-16-14-12(19(31)28-20(32)30(14)9-2-3-9)11(18(23)24)13(22)15(16)29-6-8-4-5-21(25,26)17(27)10(8)7-29/h8-10,13,15,17-18H,2-7,27H2,1H3,(H,28,31,32).
What are the key properties of 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione?
7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione has a molecular weight of 476.45 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione is sourced from PubChem (CID 154207469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).