(3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine

C23H28F2N2O2 — CID 89378499

IUPAC(3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine
SMILESC=CCO[C@@H]1C[C@H](NCC[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC)ccc21
InChIInChI=1S/C23H28F2N2O2/c1-3-8-29-23-14-22(21-13-19(28-2)4-5-20(21)23)27-7-6-18(26)11-15-9-16(24)12-17(25)10-15/h3-5,9-10,12-13,18,22-23,27H,1,6-8,11,14,26H2,2H3/t18-,22+,23-/m1/s1
InChIKeyURMBPPRZNVAXFR-YFXJRYMSSA-N
MW402.49 g/mol
LogP4.21
Rot. Bonds10

About (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine

(3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine (PubChem CID 89378499) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine
PubChem CID89378499
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name(3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine
SMILESC=CCO[C@@H]1C[C@H](NCC[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC)ccc21
InChIInChI=1S/C23H28F2N2O2/c1-3-8-29-23-14-22(21-13-19(28-2)4-5-20(21)23)27-7-6-18(26)11-15-9-16(24)12-17(25)10-15/h3-5,9-10,12-13,18,22-23,27H,1,6-8,11,14,26H2,2H3/t18-,22+,23-/m1/s1
InChIKeyURMBPPRZNVAXFR-YFXJRYMSSA-N
XLogP4.21
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine?
The IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine (CID 89378499) is (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine.
What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine?
The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine is C=CCO[C@@H]1C[C@H](NCC[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC)ccc21.
What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine?
The InChIKey is URMBPPRZNVAXFR-YFXJRYMSSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-3-8-29-23-14-22(21-13-19(28-2)4-5-20(21)23)27-7-6-18(26)11-15-9-16(24)12-17(25)10-15/h3-5,9-10,12-13,18,22-23,27H,1,6-8,11,14,26H2,2H3/t18-,22+,23-/m1/s1.
What are the key properties of (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine?
(3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine has a molecular weight of 402.49 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluorophenyl)-1-N-[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]butane-1,3-diamine is sourced from PubChem (CID 89378499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).