14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione

C33H37FN4O6 — CID 135111949

IUPAC14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
SMILESCOc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CN1CCOc3ccccc3C1)CCCNC2=O
InChIInChI=1S/C33H37FN4O6/c1-42-30-18-24-9-10-29(30)44-27-17-23(16-26(34)19-27)20-36-31(39)8-4-12-38(13-5-11-35-33(24)41)32(40)22-37-14-15-43-28-7-3-2-6-25(28)21-37/h2-3,6-7,9-10,16-19H,4-5,8,11-15,20-22H2,1H3,(H,35,41)(H,36,39)
InChIKeyHQPLIDDEWBLITN-UHFFFAOYSA-N
MW604.68 g/mol
LogP3.88
Rot. Bonds3

About 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione

14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione (PubChem CID 135111949) has the molecular formula C33H37FN4O6 and a molecular weight of 604.68 g/mol. Its IUPAC name is 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione.

Molecular Properties

Compound Name14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
PubChem CID135111949
Molecular FormulaC33H37FN4O6
Molecular Weight604.68 g/mol
Exact Mass604.27
IUPAC Name14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
SMILESCOc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CN1CCOc3ccccc3C1)CCCNC2=O
InChIInChI=1S/C33H37FN4O6/c1-42-30-18-24-9-10-29(30)44-27-17-23(16-26(34)19-27)20-36-31(39)8-4-12-38(13-5-11-35-33(24)41)32(40)22-37-14-15-43-28-7-3-2-6-25(28)21-37/h2-3,6-7,9-10,16-19H,4-5,8,11-15,20-22H2,1H3,(H,35,41)(H,36,39)
InChIKeyHQPLIDDEWBLITN-UHFFFAOYSA-N
XLogP3.88
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135089830
5-fluoro-22-methoxy-14-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135093491
7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
CID 135117844
(7R,10S)-22-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157018368
(10S)-14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162627849
2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide
CID 138384407
(6S)-13-[3-(4-fluorophenyl)propanoyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131901278
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131929142
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510661
(3S,8R)-6-(3,4-dihydro-2H-chromene-6-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
CID 170510938
12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110069750
7-fluoro-23-methoxy-15-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
CID 135114332

Frequently Asked Questions

What is the IUPAC name of 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
The IUPAC name of 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione (CID 135111949) is 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione.
What is the SMILES notation for 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
The canonical SMILES for 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione is COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CN1CCOc3ccccc3C1)CCCNC2=O.
What is the InChIKey of 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
The InChIKey is HQPLIDDEWBLITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O6/c1-42-30-18-24-9-10-29(30)44-27-17-23(16-26(34)19-27)20-36-31(39)8-4-12-38(13-5-11-35-33(24)41)32(40)22-37-14-15-43-28-7-3-2-6-25(28)21-37/h2-3,6-7,9-10,16-19H,4-5,8,11-15,20-22H2,1H3,(H,35,41)(H,36,39).
What are the key properties of 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione has a molecular weight of 604.68 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione is sourced from PubChem (CID 135111949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).