disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate

C30H27ClN2Na2O6 — CID 67043177

IUPACdisodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(C(CC(=O)[O-])C(=O)[O-])c3cc(Cl)ccc32)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C30H29ClN2O6.2Na/c1-17-6-3-4-7-21(17)28(36)32-20-10-11-22(18(2)14-20)29(37)33-13-5-8-23(25(30(38)39)16-27(34)35)24-15-19(31)9-12-26(24)33;;/h3-4,6-7,9-12,14-15,23,25H,5,8,13,16H2,1-2H3,(H,32,36)(H,34,35)(H,38,39);;/q;2*+1/p-2
InChIKeyFANHRIYIHXBNBY-UHFFFAOYSA-L
MW592.99 g/mol
LogP-2.75
Rot. Bonds7

About disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate

disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate (PubChem CID 67043177) has the molecular formula C30H27ClN2Na2O6 and a molecular weight of 592.99 g/mol. Its IUPAC name is disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate.

Molecular Properties

Compound Namedisodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate
PubChem CID67043177
Molecular FormulaC30H27ClN2Na2O6
Molecular Weight592.99 g/mol
Exact Mass592.14
IUPAC Namedisodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(C(CC(=O)[O-])C(=O)[O-])c3cc(Cl)ccc32)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C30H29ClN2O6.2Na/c1-17-6-3-4-7-21(17)28(36)32-20-10-11-22(18(2)14-20)29(37)33-13-5-8-23(25(30(38)39)16-27(34)35)24-15-19(31)9-12-26(24)33;;/h3-4,6-7,9-12,14-15,23,25H,5,8,13,16H2,1-2H3,(H,32,36)(H,34,35)(H,38,39);;/q;2*+1/p-2
InChIKeyFANHRIYIHXBNBY-UHFFFAOYSA-L
XLogP-2.75
TPSA129.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.99
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 171725244
N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162
2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid
CID 66732947
2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
CID 67043076
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 59138469
N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 54523199
bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate
CID 158529673
N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 18917230
2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447

Frequently Asked Questions

What is the IUPAC name of disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate?
The IUPAC name of disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate (CID 67043177) is disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate.
What is the SMILES notation for disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate?
The canonical SMILES for disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(C(CC(=O)[O-])C(=O)[O-])c3cc(Cl)ccc32)c(C)c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate?
The InChIKey is FANHRIYIHXBNBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H29ClN2O6.2Na/c1-17-6-3-4-7-21(17)28(36)32-20-10-11-22(18(2)14-20)29(37)33-13-5-8-23(25(30(38)39)16-27(34)35)24-15-19(31)9-12-26(24)33;;/h3-4,6-7,9-12,14-15,23,25H,5,8,13,16H2,1-2H3,(H,32,36)(H,34,35)(H,38,39);;/q;2*+1/p-2.
What are the key properties of disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate?
disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate has a molecular weight of 592.99 g/mol, XLogP of -2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]butanedioate is sourced from PubChem (CID 67043177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).