3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione

C23H24ClN3O3 — CID 10844296

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21
InChIInChI=1S/C23H24ClN3O3/c1-30-21-4-2-3-16-17(21)7-5-14-12-26(13-19(14)16)9-10-27-22(28)18-8-6-15(24)11-20(18)25-23(27)29/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,25,29)/t14-,19+/m0/s1
InChIKeyYBNNEESMGJJPKH-IFXJQAMLSA-N
MW425.92 g/mol
LogP3.01
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione (PubChem CID 10844296) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione
PubChem CID10844296
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21
InChIInChI=1S/C23H24ClN3O3/c1-30-21-4-2-3-16-17(21)7-5-14-12-26(13-19(14)16)9-10-27-22(28)18-8-6-15(24)11-20(18)25-23(27)29/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,25,29)/t14-,19+/m0/s1
InChIKeyYBNNEESMGJJPKH-IFXJQAMLSA-N
XLogP3.01
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione (CID 10844296) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione?
The InChIKey is YBNNEESMGJJPKH-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-30-21-4-2-3-16-17(21)7-5-14-12-26(13-19(14)16)9-10-27-22(28)18-8-6-15(24)11-20(18)25-23(27)29/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,25,29)/t14-,19+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione has a molecular weight of 425.92 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10844296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).