3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine

C29H35N7O3S — CID 59586160

IUPAC3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
SMILESCC[C@H]1CCc2c(ncnc2N2CCOc3ccc(-c4cnc(N)c(S(=O)(=O)N5C[C@@H]6C[C@H]5CN6)c4)cc3C2)C1
InChIInChI=1S/C29H35N7O3S/c1-2-18-3-5-24-25(9-18)33-17-34-29(24)35-7-8-39-26-6-4-19(10-21(26)15-35)20-11-27(28(30)32-13-20)40(37,38)36-16-22-12-23(36)14-31-22/h4,6,10-11,13,17-18,22-23,31H,2-3,5,7-9,12,14-16H2,1H3,(H2,30,32)/t18-,22-,23-/m0/s1
InChIKeyHGJPGFSLQAGAPB-TZYHBYERSA-N
MW561.71 g/mol
LogP2.77
Rot. Bonds5

About 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine

3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine (PubChem CID 59586160) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
PubChem CID59586160
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
SMILESCC[C@H]1CCc2c(ncnc2N2CCOc3ccc(-c4cnc(N)c(S(=O)(=O)N5C[C@@H]6C[C@H]5CN6)c4)cc3C2)C1
InChIInChI=1S/C29H35N7O3S/c1-2-18-3-5-24-25(9-18)33-17-34-29(24)35-7-8-39-26-6-4-19(10-21(26)15-35)20-11-27(28(30)32-13-20)40(37,38)36-16-22-12-23(36)14-31-22/h4,6,10-11,13,17-18,22-23,31H,2-3,5,7-9,12,14-16H2,1H3,(H2,30,32)/t18-,22-,23-/m0/s1
InChIKeyHGJPGFSLQAGAPB-TZYHBYERSA-N
XLogP2.77
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine with MolForge

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Related Compounds

2-amino-N-(2-amino-2-methylpropyl)-5-[4-(7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
CID 77172170
methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 59586609
2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
CID 66820284
(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
CID 57389904
2-amino-N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-3-sulfonamide
CID 59586249
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-5-[4-(6,6,8-trimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
CID 59586363
(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol
CID 59586172
2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide
CID 59586338
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
benzyl-[(1S)-1-[6-[4-[(7S)-7-ethyl-2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamic acid
CID 68777140
2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
CID 123906688
2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-dimethylpyridine-3-carboxamide
CID 59586301

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The IUPAC name of 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine (CID 59586160) is 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine.
What is the SMILES notation for 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The canonical SMILES for 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine is CC[C@H]1CCc2c(ncnc2N2CCOc3ccc(-c4cnc(N)c(S(=O)(=O)N5C[C@@H]6C[C@H]5CN6)c4)cc3C2)C1.
What is the InChIKey of 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
The InChIKey is HGJPGFSLQAGAPB-TZYHBYERSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-2-18-3-5-24-25(9-18)33-17-34-29(24)35-7-8-39-26-6-4-19(10-21(26)15-35)20-11-27(28(30)32-13-20)40(37,38)36-16-22-12-23(36)14-31-22/h4,6,10-11,13,17-18,22-23,31H,2-3,5,7-9,12,14-16H2,1H3,(H2,30,32)/t18-,22-,23-/m0/s1.
What are the key properties of 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine?
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine has a molecular weight of 561.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]-5-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine is sourced from PubChem (CID 59586160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).