(NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine

C26H25Cl2FN4O3 — CID 73058290

IUPAC(NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)/C(=N/O)CC2(CCNCC2)O3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O3/c1-14(23-18(27)3-4-19(29)24(23)28)35-22-11-16(13-32-25(22)30)15-2-5-21-17(10-15)20(33-34)12-26(36-21)6-8-31-9-7-26/h2-5,10-11,13-14,31,34H,6-9,12H2,1H3,(H2,30,32)/b33-20+/t14-/m1/s1
InChIKeyHOSUGYZBMNKQSJ-MDSLTPKNSA-N
MW531.42 g/mol
LogP6.00
Rot. Bonds4

About (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine

(NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine (PubChem CID 73058290) has the molecular formula C26H25Cl2FN4O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine
PubChem CID73058290
Molecular FormulaC26H25Cl2FN4O3
Molecular Weight531.42 g/mol
Exact Mass530.13
IUPAC Name(NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)/C(=N/O)CC2(CCNCC2)O3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O3/c1-14(23-18(27)3-4-19(29)24(23)28)35-22-11-16(13-32-25(22)30)15-2-5-21-17(10-15)20(33-34)12-26(36-21)6-8-31-9-7-26/h2-5,10-11,13-14,31,34H,6-9,12H2,1H3,(H2,30,32)/b33-20+/t14-/m1/s1
InChIKeyHOSUGYZBMNKQSJ-MDSLTPKNSA-N
XLogP6.00
TPSA101.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine (CID 73058290) is (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine is C[C@@H](Oc1cc(-c2ccc3c(c2)/C(=N/O)CC2(CCNCC2)O3)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine?
The InChIKey is HOSUGYZBMNKQSJ-MDSLTPKNSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O3/c1-14(23-18(27)3-4-19(29)24(23)28)35-22-11-16(13-32-25(22)30)15-2-5-21-17(10-15)20(33-34)12-26(36-21)6-8-31-9-7-26/h2-5,10-11,13-14,31,34H,6-9,12H2,1H3,(H2,30,32)/b33-20+/t14-/m1/s1.
What are the key properties of (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine?
(NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine has a molecular weight of 531.42 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]hydroxylamine is sourced from PubChem (CID 73058290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).