(1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine

C19H24N3O2PS — CID 11864839

IUPAC(1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@@]2(=S)N1CCCCCC1
InChIInChI=1S/C19H24N3O2PS/c1-21(2)15-9-10-18-16(14-15)20-19(17-8-7-13-23-17)24-25(18,26)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12H2,1-2H3/t25-/m0/s1
InChIKeyUUXFHEBHJLLJBR-VWLOTQADSA-N
MW389.46 g/mol
LogP4.26
Rot. Bonds3

About (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine

(1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine (PubChem CID 11864839) has the molecular formula C19H24N3O2PS and a molecular weight of 389.46 g/mol. Its IUPAC name is (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine.

Molecular Properties

Compound Name(1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
PubChem CID11864839
Molecular FormulaC19H24N3O2PS
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name(1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@@]2(=S)N1CCCCCC1
InChIInChI=1S/C19H24N3O2PS/c1-21(2)15-9-10-18-16(14-15)20-19(17-8-7-13-23-17)24-25(18,26)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12H2,1-2H3/t25-/m0/s1
InChIKeyUUXFHEBHJLLJBR-VWLOTQADSA-N
XLogP4.26
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The IUPAC name of (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine (CID 11864839) is (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine.
What is the SMILES notation for (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The canonical SMILES for (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine is CN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@@]2(=S)N1CCCCCC1.
What is the InChIKey of (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The InChIKey is UUXFHEBHJLLJBR-VWLOTQADSA-N. The full InChI is InChI=1S/C19H24N3O2PS/c1-21(2)15-9-10-18-16(14-15)20-19(17-8-7-13-23-17)24-25(18,26)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12H2,1-2H3/t25-/m0/s1.
What are the key properties of (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
(1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine has a molecular weight of 389.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(azepan-1-yl)-3-(furan-2-yl)-N,N-dimethyl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine is sourced from PubChem (CID 11864839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).