butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol

C28H39FN4O5 — CID 161373411

IUPACbutanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol
SMILESCCC[C@H]1CN(C2=Nc3cc(F)ccc3Nc3ccc(C(C)C)cc32)CCN1.CO.O=C(O)CCC(=O)O
InChIInChI=1S/C23H29FN4.C4H6O4.CH4O/c1-4-5-18-14-28(11-10-25-18)23-19-12-16(15(2)3)6-8-20(19)26-21-9-7-17(24)13-22(21)27-23;5-3(6)1-2-4(7)8;1-2/h6-9,12-13,15,18,25-26H,4-5,10-11,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8);2H,1H3/t18-;;/m0../s1
InChIKeyVQTLPUMCRBOCRO-NTEVMMBTSA-N
MW530.64 g/mol
LogP4.70
Rot. Bonds6

About butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol

butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol (PubChem CID 161373411) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol.

Molecular Properties

Compound Namebutanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol
PubChem CID161373411
Molecular FormulaC28H39FN4O5
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Namebutanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol
SMILESCCC[C@H]1CN(C2=Nc3cc(F)ccc3Nc3ccc(C(C)C)cc32)CCN1.CO.O=C(O)CCC(=O)O
InChIInChI=1S/C23H29FN4.C4H6O4.CH4O/c1-4-5-18-14-28(11-10-25-18)23-19-12-16(15(2)3)6-8-20(19)26-21-9-7-17(24)13-22(21)27-23;5-3(6)1-2-4(7)8;1-2/h6-9,12-13,15,18,25-26H,4-5,10-11,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8);2H,1H3/t18-;;/m0../s1
InChIKeyVQTLPUMCRBOCRO-NTEVMMBTSA-N
XLogP4.70
TPSA134.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 10386749
1-(2,4-difluorophenyl)-3-propylpiperazine
CID 64925789
butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
CID 69213371
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
1-(4-fluoro-2-iodophenyl)-3-propylpiperazine
CID 79771519
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
1-(4-fluoro-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64942694
7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 142859933
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol?
The IUPAC name of butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol (CID 161373411) is butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol.
What is the SMILES notation for butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol?
The canonical SMILES for butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol is CCC[C@H]1CN(C2=Nc3cc(F)ccc3Nc3ccc(C(C)C)cc32)CCN1.CO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol?
The InChIKey is VQTLPUMCRBOCRO-NTEVMMBTSA-N. The full InChI is InChI=1S/C23H29FN4.C4H6O4.CH4O/c1-4-5-18-14-28(11-10-25-18)23-19-12-16(15(2)3)6-8-20(19)26-21-9-7-17(24)13-22(21)27-23;5-3(6)1-2-4(7)8;1-2/h6-9,12-13,15,18,25-26H,4-5,10-11,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8);2H,1H3/t18-;;/m0../s1.
What are the key properties of butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol?
butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol has a molecular weight of 530.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol is sourced from PubChem (CID 161373411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).