7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C28H28ClFN4O4 — CID 171903022

IUPAC7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(C2CC3NC(=O)N(c4cncc5ccc(N6CCOCC6)cc45)C(=O)C3CC2F)c1
InChIInChI=1S/C28H28ClFN4O4/c1-37-18-4-5-23(29)20(11-18)21-13-25-22(12-24(21)30)27(35)34(28(36)32-25)26-15-31-14-16-2-3-17(10-19(16)26)33-6-8-38-9-7-33/h2-5,10-11,14-15,21-22,24-25H,6-9,12-13H2,1H3,(H,32,36)
InChIKeyRXBPPKFXBPYJCZ-UHFFFAOYSA-N
MW539.01 g/mol
LogP4.69
Rot. Bonds4

About 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171903022) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171903022
Molecular FormulaC28H28ClFN4O4
Molecular Weight539.01 g/mol
Exact Mass538.18
IUPAC Name7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(C2CC3NC(=O)N(c4cncc5ccc(N6CCOCC6)cc45)C(=O)C3CC2F)c1
InChIInChI=1S/C28H28ClFN4O4/c1-37-18-4-5-23(29)20(11-18)21-13-25-22(12-24(21)30)27(35)34(28(36)32-25)26-15-31-14-16-2-3-17(10-19(16)26)33-6-8-38-9-7-33/h2-5,10-11,14-15,21-22,24-25H,6-9,12-13H2,1H3,(H,32,36)
InChIKeyRXBPPKFXBPYJCZ-UHFFFAOYSA-N
XLogP4.69
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-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

Related Compounds

ALP-POS-6d96567b-2
CID 156906416
US20240116946, Example 61
CID 171902656
US20240116946, Example 181
CID 171902769
US20240116946, Example 202
CID 171902790
US20240116946, Example 211
CID 171902799
US20240116946, Example 212
CID 171902800
US20240116946, Example 221
CID 171902809
US20240116946, Example 229
CID 171902817
US20240116946, Example 232
CID 171902820
US20240116946, Example 254
CID 171902842
US20240116946, Example 299
CID 171902887
US20240116946, Example 319
CID 171902907

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171903022) is 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc(Cl)c(C2CC3NC(=O)N(c4cncc5ccc(N6CCOCC6)cc45)C(=O)C3CC2F)c1.
What is the InChIKey of 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is RXBPPKFXBPYJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-37-18-4-5-23(29)20(11-18)21-13-25-22(12-24(21)30)27(35)34(28(36)32-25)26-15-31-14-16-2-3-17(10-19(16)26)33-6-8-38-9-7-33/h2-5,10-11,14-15,21-22,24-25H,6-9,12-13H2,1H3,(H,32,36).
What are the key properties of 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 539.01 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methoxyphenyl)-6-fluoro-3-(6-morpholin-4-ylisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171903022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).