ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one

C42H48N6O6 — CID 143892181

IUPACethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one
SMILESCC.CCCCCCCCN1C(=O)c2ccccc2Oc2ccccc21.O=C(NO)c1cnc(NC2c3ccccc3-c3ccccc32)nc1.O=CNO
InChIInChI=1S/C21H25NO2.C18H14N4O2.C2H6.CH3NO2/c1-2-3-4-5-6-11-16-22-18-13-8-10-15-20(18)24-19-14-9-7-12-17(19)21(22)23;23-17(22-24)11-9-19-18(20-10-11)21-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2;3-1-2-4/h7-10,12-15H,2-6,11,16H2,1H3;1-10,16,24H,(H,22,23)(H,19,20,21);1-2H3;1,4H,(H,2,3)
InChIKeyPXPALZLMMBDGDN-UHFFFAOYSA-N
MW732.88 g/mol
LogP8.72
Rot. Bonds11

About ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one

ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 143892181) has the molecular formula C42H48N6O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Nameethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID143892181
Molecular FormulaC42H48N6O6
Molecular Weight732.88 g/mol
Exact Mass732.36
IUPAC Nameethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one
SMILESCC.CCCCCCCCN1C(=O)c2ccccc2Oc2ccccc21.O=C(NO)c1cnc(NC2c3ccccc3-c3ccccc32)nc1.O=CNO
InChIInChI=1S/C21H25NO2.C18H14N4O2.C2H6.CH3NO2/c1-2-3-4-5-6-11-16-22-18-13-8-10-15-20(18)24-19-14-9-7-12-17(19)21(22)23;23-17(22-24)11-9-19-18(20-10-11)21-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2;3-1-2-4/h7-10,12-15H,2-6,11,16H2,1H3;1-10,16,24H,(H,22,23)(H,19,20,21);1-2H3;1,4H,(H,2,3)
InChIKeyPXPALZLMMBDGDN-UHFFFAOYSA-N
XLogP8.72
TPSA166.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 58.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one 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

ethane;10-hexylphenoxazine
CID 143421722
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
CID 164683052
7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
CID 10568669
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
(3E)-1,5-didodecyl-3-(hydroxymethylidene)-1,4-benzodiazepin-2-one
CID 20731548

Frequently Asked Questions

What is the IUPAC name of ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one (CID 143892181) is ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one is CC.CCCCCCCCN1C(=O)c2ccccc2Oc2ccccc21.O=C(NO)c1cnc(NC2c3ccccc3-c3ccccc32)nc1.O=CNO.
What is the InChIKey of ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is PXPALZLMMBDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C18H14N4O2.C2H6.CH3NO2/c1-2-3-4-5-6-11-16-22-18-13-8-10-15-20(18)24-19-14-9-7-12-17(19)21(22)23;23-17(22-24)11-9-19-18(20-10-11)21-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2;3-1-2-4/h7-10,12-15H,2-6,11,16H2,1H3;1-10,16,24H,(H,22,23)(H,19,20,21);1-2H3;1,4H,(H,2,3).
What are the key properties of ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one?
ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 732.88 g/mol, XLogP of 8.72, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(9H-fluoren-9-ylamino)-N-hydroxypyrimidine-5-carboxamide;N-hydroxyformamide;5-octylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 143892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).