3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one

C28H34N6O4S — CID 91250672

IUPAC3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5c[nH]c(=O)c(S(=O)(=O)N6CCC(N)C6)c5)cc4C3)c2C1
InChIInChI=1S/C28H34N6O4S/c1-28(2)7-5-23-22(13-28)26(32-17-31-23)33-9-10-38-24-4-3-18(11-20(24)15-33)19-12-25(27(35)30-14-19)39(36,37)34-8-6-21(29)16-34/h3-4,11-12,14,17,21H,5-10,13,15-16,29H2,1-2H3,(H,30,35)
InChIKeyKIKNCCSWSQCOEF-UHFFFAOYSA-N
MW550.69 g/mol
LogP2.47
Rot. Bonds4

About 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one

3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one (PubChem CID 91250672) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one
PubChem CID91250672
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5c[nH]c(=O)c(S(=O)(=O)N6CCC(N)C6)c5)cc4C3)c2C1
InChIInChI=1S/C28H34N6O4S/c1-28(2)7-5-23-22(13-28)26(32-17-31-23)33-9-10-38-24-4-3-18(11-20(24)15-33)19-12-25(27(35)30-14-19)39(36,37)34-8-6-21(29)16-34/h3-4,11-12,14,17,21H,5-10,13,15-16,29H2,1-2H3,(H,30,35)
InChIKeyKIKNCCSWSQCOEF-UHFFFAOYSA-N
XLogP2.47
TPSA134.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one?
The IUPAC name of 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one (CID 91250672) is 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one is CC1(C)CCc2ncnc(N3CCOc4ccc(-c5c[nH]c(=O)c(S(=O)(=O)N6CCC(N)C6)c5)cc4C3)c2C1.
What is the InChIKey of 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one?
The InChIKey is KIKNCCSWSQCOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-28(2)7-5-23-22(13-28)26(32-17-31-23)33-9-10-38-24-4-3-18(11-20(24)15-33)19-12-25(27(35)30-14-19)39(36,37)34-8-6-21(29)16-34/h3-4,11-12,14,17,21H,5-10,13,15-16,29H2,1-2H3,(H,30,35).
What are the key properties of 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one?
3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one has a molecular weight of 550.69 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopyrrolidin-1-yl)sulfonyl-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-pyridin-2-one is sourced from PubChem (CID 91250672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).