fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate

C27H31FN4O4S — CID 153395667

IUPACfluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate
SMILESCc1ccc(C(CC(=O)OF)c2cc(N)c(N(C)N)c(O)c2)cc1CN1CC(C)Oc2ccccc2S1
InChIInChI=1S/C27H31FN4O4S/c1-16-8-9-18(10-20(16)15-32-14-17(2)35-24-6-4-5-7-25(24)37-32)21(13-26(34)36-28)19-11-22(29)27(31(3)30)23(33)12-19/h4-12,17,21,33H,13-15,29-30H2,1-3H3
InChIKeyKVWSCCSGTQFMCD-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.83
Rot. Bonds7

About fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate

fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate (PubChem CID 153395667) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namefluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate
PubChem CID153395667
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Namefluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate
SMILESCc1ccc(C(CC(=O)OF)c2cc(N)c(N(C)N)c(O)c2)cc1CN1CC(C)Oc2ccccc2S1
InChIInChI=1S/C27H31FN4O4S/c1-16-8-9-18(10-20(16)15-32-14-17(2)35-24-6-4-5-7-25(24)37-32)21(13-26(34)36-28)19-11-22(29)27(31(3)30)23(33)12-19/h4-12,17,21,33H,13-15,29-30H2,1-3H3
InChIKeyKVWSCCSGTQFMCD-UHFFFAOYSA-N
XLogP4.83
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate?
The IUPAC name of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate (CID 153395667) is fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate.
What is the SMILES notation for fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate?
The canonical SMILES for fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate is Cc1ccc(C(CC(=O)OF)c2cc(N)c(N(C)N)c(O)c2)cc1CN1CC(C)Oc2ccccc2S1.
What is the InChIKey of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate?
The InChIKey is KVWSCCSGTQFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-16-8-9-18(10-20(16)15-32-14-17(2)35-24-6-4-5-7-25(24)37-32)21(13-26(34)36-28)19-11-22(29)27(31(3)30)23(33)12-19/h4-12,17,21,33H,13-15,29-30H2,1-3H3.
What are the key properties of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate?
fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate has a molecular weight of 526.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 153395667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).