(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide

C22H23F2N3O4 — CID 155480860

IUPAC(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide
SMILESO=C(N[C@H]1COc2cc(F)cc(F)c2NC1O)/C1=N/C2=C(/C=C\CC1)COC21CCC1
InChIInChI=1S/C22H23F2N3O4/c23-13-8-14(24)18-17(9-13)30-11-16(21(29)27-18)26-20(28)15-5-2-1-4-12-10-31-22(6-3-7-22)19(12)25-15/h1,4,8-9,16,21,27,29H,2-3,5-7,10-11H2,(H,26,28)/b4-1-,25-15+/t16-,21?/m0/s1
InChIKeyBHOVUCQAPSZKID-JOHWKIAHSA-N
MW431.44 g/mol
LogP2.57
Rot. Bonds2

About (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide

(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide (PubChem CID 155480860) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide.

Molecular Properties

Compound Name(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide
PubChem CID155480860
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide
SMILESO=C(N[C@H]1COc2cc(F)cc(F)c2NC1O)/C1=N/C2=C(/C=C\CC1)COC21CCC1
InChIInChI=1S/C22H23F2N3O4/c23-13-8-14(24)18-17(9-13)30-11-16(21(29)27-18)26-20(28)15-5-2-1-4-12-10-31-22(6-3-7-22)19(12)25-15/h1,4,8-9,16,21,27,29H,2-3,5-7,10-11H2,(H,26,28)/b4-1-,25-15+/t16-,21?/m0/s1
InChIKeyBHOVUCQAPSZKID-JOHWKIAHSA-N
XLogP2.57
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide?
The IUPAC name of (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide (CID 155480860) is (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide.
What is the SMILES notation for (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide?
The canonical SMILES for (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide is O=C(N[C@H]1COc2cc(F)cc(F)c2NC1O)/C1=N/C2=C(/C=C\CC1)COC21CCC1.
What is the InChIKey of (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide?
The InChIKey is BHOVUCQAPSZKID-JOHWKIAHSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c23-13-8-14(24)18-17(9-13)30-11-16(21(29)27-18)26-20(28)15-5-2-1-4-12-10-31-22(6-3-7-22)19(12)25-15/h1,4,8-9,16,21,27,29H,2-3,5-7,10-11H2,(H,26,28)/b4-1-,25-15+/t16-,21?/m0/s1.
What are the key properties of (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide?
(5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-N-[(3S)-6,8-difluoro-4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]spiro[4,7-dihydro-3H-furo[3,4-b]azocine-9,1'-cyclobutane]-2-carboxamide is sourced from PubChem (CID 155480860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).