(2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide

C27H29FN4O5S — CID 59604358

IUPAC(2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@@H](C)N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H29FN4O5S/c1-4-20-21(7-9-23(25(20)28)38(3,35)36)27(34)32-11-12-37-22-8-5-17(13-19(22)15-32)18-6-10-24(30-14-18)31-26(33)16(2)29/h5-10,13-14,16H,4,11-12,15,29H2,1-3H3,(H,30,31,33)/t16-/m1/s1
InChIKeyGJKKEBOXHLOFLX-MRXNPFEDSA-N
MW540.62 g/mol
LogP3.17
Rot. Bonds6

About (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide

(2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide (PubChem CID 59604358) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide
PubChem CID59604358
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Name(2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@@H](C)N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H29FN4O5S/c1-4-20-21(7-9-23(25(20)28)38(3,35)36)27(34)32-11-12-37-22-8-5-17(13-19(22)15-32)18-6-10-24(30-14-18)31-26(33)16(2)29/h5-10,13-14,16H,4,11-12,15,29H2,1-3H3,(H,30,31,33)/t16-/m1/s1
InChIKeyGJKKEBOXHLOFLX-MRXNPFEDSA-N
XLogP3.17
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide (CID 59604358) is (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@@H](C)N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?
The InChIKey is GJKKEBOXHLOFLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-4-20-21(7-9-23(25(20)28)38(3,35)36)27(34)32-11-12-37-22-8-5-17(13-19(22)15-32)18-6-10-24(30-14-18)31-26(33)16(2)29/h5-10,13-14,16H,4,11-12,15,29H2,1-3H3,(H,30,31,33)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?
(2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide has a molecular weight of 540.62 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 59604358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).