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

C32H35N3O6 — CID 170510661

IUPAC3-[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
SMILESCOc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CN1CCOc2ccccc2C1)CC3
InChIInChI=1S/C32H35N3O6/c1-38-28-18-26-22-10-12-35(31(37)20-34-13-15-40-27-9-3-2-6-24(27)19-34)32(26)23-7-4-8-25(16-23)39-14-5-11-33-30(36)21-41-29(28)17-22/h2-4,6-9,16-18,32H,5,10-15,19-21H2,1H3,(H,33,36)
InChIKeyVHQBNNLOMPXIPI-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.34
Rot. Bonds3

About 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

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 (PubChem CID 170510661) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170510661
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name3-[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
SMILESCOc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CN1CCOc2ccccc2C1)CC3
InChIInChI=1S/C32H35N3O6/c1-38-28-18-26-22-10-12-35(31(37)20-34-13-15-40-27-9-3-2-6-24(27)19-34)32(26)23-7-4-8-25(16-23)39-14-5-11-33-30(36)21-41-29(28)17-22/h2-4,6-9,16-18,32H,5,10-15,19-21H2,1H3,(H,33,36)
InChIKeyVHQBNNLOMPXIPI-UHFFFAOYSA-N
XLogP3.34
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

9-methoxy-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-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 169411715
3-(2,3-dihydro-1-benzofuran-5-carbonyl)-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 170509259
3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-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 170502594
3-[3-(4-chloropyrazol-1-yl)propanoyl]-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 169410590
3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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 170504916
9-methoxy-3-(4-methylsulfonylbenzoyl)-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 170510971
9-methoxy-3-(tetrazolo[1,5-a]pyridine-6-carbonyl)-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 169410589
9-methoxy-3-(2-methoxyphenyl)sulfonyl-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 169411444
9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-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 170506399
9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-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 170503686
3-(2-amino-1,3-benzothiazole-5-carbonyl)-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 169411163
3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
CID 166624343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CN1CCOc2ccccc2C1)CC3.
What is the InChIKey of 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?
The InChIKey is VHQBNNLOMPXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-38-28-18-26-22-10-12-35(31(37)20-34-13-15-40-27-9-3-2-6-24(27)19-34)32(26)23-7-4-8-25(16-23)39-14-5-11-33-30(36)21-41-29(28)17-22/h2-4,6-9,16-18,32H,5,10-15,19-21H2,1H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 557.65 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170510661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).