8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one

C29H32F2N4O4 — CID 86672420

IUPAC8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCN1CCN(C(=O)c2cc([C@H]3CCCN3c3cc(F)cc(F)c3)c3oc(N4CCOCC4)cc(=O)c3c2)CC1
InChIInChI=1S/C29H32F2N4O4/c1-32-5-7-34(8-6-32)29(37)19-13-23(25-3-2-4-35(25)22-16-20(30)15-21(31)17-22)28-24(14-19)26(36)18-27(39-28)33-9-11-38-12-10-33/h13-18,25H,2-12H2,1H3/t25-/m1/s1
InChIKeyGWXAOSVNHTUVQJ-RUZDIDTESA-N
MW538.60 g/mol
LogP3.64
Rot. Bonds4

About 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one

8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one (PubChem CID 86672420) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
PubChem CID86672420
Molecular FormulaC29H32F2N4O4
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCN1CCN(C(=O)c2cc([C@H]3CCCN3c3cc(F)cc(F)c3)c3oc(N4CCOCC4)cc(=O)c3c2)CC1
InChIInChI=1S/C29H32F2N4O4/c1-32-5-7-34(8-6-32)29(37)19-13-23(25-3-2-4-35(25)22-16-20(30)15-21(31)17-22)28-24(14-19)26(36)18-27(39-28)33-9-11-38-12-10-33/h13-18,25H,2-12H2,1H3/t25-/m1/s1
InChIKeyGWXAOSVNHTUVQJ-RUZDIDTESA-N
XLogP3.64
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one (CID 86672420) is 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one is CN1CCN(C(=O)c2cc([C@H]3CCCN3c3cc(F)cc(F)c3)c3oc(N4CCOCC4)cc(=O)c3c2)CC1.
What is the InChIKey of 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
The InChIKey is GWXAOSVNHTUVQJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32F2N4O4/c1-32-5-7-34(8-6-32)29(37)19-13-23(25-3-2-4-35(25)22-16-20(30)15-21(31)17-22)28-24(14-19)26(36)18-27(39-28)33-9-11-38-12-10-33/h13-18,25H,2-12H2,1H3/t25-/m1/s1.
What are the key properties of 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one?
8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one has a molecular weight of 538.60 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 86672420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).