(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine

C25H35ClFN3O2 — CID 118363102

IUPAC(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine
SMILESC=C(F)/C(CC[C@@H]1CNCC2(CCOC2)O1)=C(\C)NC(=C)[C@H](Cc1ccc(Cl)cc1)NC
InChIInChI=1S/C25H35ClFN3O2/c1-17(27)23(10-9-22-14-29-15-25(32-22)11-12-31-16-25)18(2)30-19(3)24(28-4)13-20-5-7-21(26)8-6-20/h5-8,22,24,28-30H,1,3,9-16H2,2,4H3/b23-18+/t22-,24+,25?/m1/s1
InChIKeyRJDBARBZEHDMTJ-CTASRITQSA-N
MW464.03 g/mol
LogP4.26
Rot. Bonds10

About (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine

(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine (PubChem CID 118363102) has the molecular formula C25H35ClFN3O2 and a molecular weight of 464.03 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine
PubChem CID118363102
Molecular FormulaC25H35ClFN3O2
Molecular Weight464.03 g/mol
Exact Mass463.24
IUPAC Name(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine
SMILESC=C(F)/C(CC[C@@H]1CNCC2(CCOC2)O1)=C(\C)NC(=C)[C@H](Cc1ccc(Cl)cc1)NC
InChIInChI=1S/C25H35ClFN3O2/c1-17(27)23(10-9-22-14-29-15-25(32-22)11-12-31-16-25)18(2)30-19(3)24(28-4)13-20-5-7-21(26)8-6-20/h5-8,22,24,28-30H,1,3,9-16H2,2,4H3/b23-18+/t22-,24+,25?/m1/s1
InChIKeyRJDBARBZEHDMTJ-CTASRITQSA-N
XLogP4.26
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine?
The IUPAC name of (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine (CID 118363102) is (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine is C=C(F)/C(CC[C@@H]1CNCC2(CCOC2)O1)=C(\C)NC(=C)[C@H](Cc1ccc(Cl)cc1)NC.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine?
The InChIKey is RJDBARBZEHDMTJ-CTASRITQSA-N. The full InChI is InChI=1S/C25H35ClFN3O2/c1-17(27)23(10-9-22-14-29-15-25(32-22)11-12-31-16-25)18(2)30-19(3)24(28-4)13-20-5-7-21(26)8-6-20/h5-8,22,24,28-30H,1,3,9-16H2,2,4H3/b23-18+/t22-,24+,25?/m1/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine?
(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine has a molecular weight of 464.03 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine is sourced from PubChem (CID 118363102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).