(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

C23H26F2N4O6 — CID 159129582

IUPAC(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2ccc(F)cc2NC1=O.N[C@H]1COc2ccc(F)cc2NC1=O
InChIInChI=1S/C14H17FN2O4.C9H9FN2O2/c1-14(2,3)21-13(19)17-10-7-20-11-5-4-8(15)6-9(11)16-12(10)18;10-5-1-2-8-7(3-5)12-9(13)6(11)4-14-8/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19);1-3,6H,4,11H2,(H,12,13)/t10-;6-/m00/s1
InChIKeyKGSCRAMFWVNQRO-YXLMWLKOSA-N
MW492.48 g/mol
LogP2.53
Rot. Bonds1

About (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 159129582) has the molecular formula C23H26F2N4O6 and a molecular weight of 492.48 g/mol. Its IUPAC name is (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
PubChem CID159129582
Molecular FormulaC23H26F2N4O6
Molecular Weight492.48 g/mol
Exact Mass492.18
IUPAC Name(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2ccc(F)cc2NC1=O.N[C@H]1COc2ccc(F)cc2NC1=O
InChIInChI=1S/C14H17FN2O4.C9H9FN2O2/c1-14(2,3)21-13(19)17-10-7-20-11-5-4-8(15)6-9(11)16-12(10)18;10-5-1-2-8-7(3-5)12-9(13)6(11)4-14-8/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19);1-3,6H,4,11H2,(H,12,13)/t10-;6-/m00/s1
InChIKeyKGSCRAMFWVNQRO-YXLMWLKOSA-N
XLogP2.53
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
tert-butyl N-[7-bromo-4-(oxomethylidene)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 176535961
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
CID 140939009
tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 139416171
tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 134412879
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (CID 159129582) is (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COc2ccc(F)cc2NC1=O.N[C@H]1COc2ccc(F)cc2NC1=O.
What is the InChIKey of (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is KGSCRAMFWVNQRO-YXLMWLKOSA-N. The full InChI is InChI=1S/C14H17FN2O4.C9H9FN2O2/c1-14(2,3)21-13(19)17-10-7-20-11-5-4-8(15)6-9(11)16-12(10)18;10-5-1-2-8-7(3-5)12-9(13)6(11)4-14-8/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19);1-3,6H,4,11H2,(H,12,13)/t10-;6-/m00/s1.
What are the key properties of (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 492.48 g/mol, XLogP of 2.53, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 159129582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).