7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

C19H23FN4O3 — CID 52944650

IUPAC7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C19H23FN4O3/c1-27-17-15-12(18(25)22-19(26)24(15)11-4-5-11)7-13(20)16(17)23-8-10-3-2-6-21-14(10)9-23/h7,10-11,14,21H,2-6,8-9H2,1H3,(H,22,25,26)/t10-,14+/m0/s1
InChIKeyKRMOFQBXNFEOOB-IINYFYTJSA-N
MW374.42 g/mol
LogP1.36
Rot. Bonds3

About 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 52944650) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID52944650
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C19H23FN4O3/c1-27-17-15-12(18(25)22-19(26)24(15)11-4-5-11)7-13(20)16(17)23-8-10-3-2-6-21-14(10)9-23/h7,10-11,14,21H,2-6,8-9H2,1H3,(H,22,25,26)/t10-,14+/m0/s1
InChIKeyKRMOFQBXNFEOOB-IINYFYTJSA-N
XLogP1.36
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 52944650) is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is KRMOFQBXNFEOOB-IINYFYTJSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-27-17-15-12(18(25)22-19(26)24(15)11-4-5-11)7-13(20)16(17)23-8-10-3-2-6-21-14(10)9-23/h7,10-11,14,21H,2-6,8-9H2,1H3,(H,22,25,26)/t10-,14+/m0/s1.
What are the key properties of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 374.42 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 52944650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).