N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine

C26H23ClFN3S — CID 143817674

IUPACN-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine
SMILESCCCCNC(=C1CC1)c1ccc2c(c1)N=C(c1ccc(Cl)cn1)c1cc(F)ccc1S2
InChIInChI=1S/C26H23ClFN3S/c1-2-3-12-29-25(16-4-5-16)17-6-10-24-22(13-17)31-26(21-9-7-18(27)15-30-21)20-14-19(28)8-11-23(20)32-24/h6-11,13-15,29H,2-5,12H2,1H3
InChIKeyGUUFBGQPTIPROQ-UHFFFAOYSA-N
MW464.01 g/mol
LogP7.40
Rot. Bonds6

About N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine

N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine (PubChem CID 143817674) has the molecular formula C26H23ClFN3S and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine.

Molecular Properties

Compound NameN-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine
PubChem CID143817674
Molecular FormulaC26H23ClFN3S
Molecular Weight464.01 g/mol
Exact Mass463.13
IUPAC NameN-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine
SMILESCCCCNC(=C1CC1)c1ccc2c(c1)N=C(c1ccc(Cl)cn1)c1cc(F)ccc1S2
InChIInChI=1S/C26H23ClFN3S/c1-2-3-12-29-25(16-4-5-16)17-6-10-24-22(13-17)31-26(21-9-7-18(27)15-30-21)20-14-19(28)8-11-23(20)32-24/h6-11,13-15,29H,2-5,12H2,1H3
InChIKeyGUUFBGQPTIPROQ-UHFFFAOYSA-N
XLogP7.40
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine?
The IUPAC name of N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine (CID 143817674) is N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine.
What is the SMILES notation for N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine?
The canonical SMILES for N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine is CCCCNC(=C1CC1)c1ccc2c(c1)N=C(c1ccc(Cl)cn1)c1cc(F)ccc1S2.
What is the InChIKey of N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine?
The InChIKey is GUUFBGQPTIPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3S/c1-2-3-12-29-25(16-4-5-16)17-6-10-24-22(13-17)31-26(21-9-7-18(27)15-30-21)20-14-19(28)8-11-23(20)32-24/h6-11,13-15,29H,2-5,12H2,1H3.
What are the key properties of N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine?
N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine has a molecular weight of 464.01 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine is sourced from PubChem (CID 143817674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).