(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one

C29H25ClF2N2O3 — CID 170188887

IUPAC(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one
SMILESC[C@@H]1Cc2c(cc3c(c2F)-c2c(Cl)c(F)cc4c2C[C@]([C@@H]2CCCN2)(O4)c2cccc(c2)NC3=O)[C@H]1O
InChIInChI=1S/C29H25ClF2N2O3/c1-13-8-16-17(27(13)35)10-18-24(26(16)32)23-19-12-29(22-6-3-7-33-22,37-21(19)11-20(31)25(23)30)14-4-2-5-15(9-14)34-28(18)36/h2,4-5,9-11,13,22,27,33,35H,3,6-8,12H2,1H3,(H,34,36)/t13-,22+,27+,29+/m1/s1
InChIKeySWUFSXLHZNGUFT-DGJBWHSESA-N
MW522.98 g/mol
LogP5.66
Rot. Bonds1

About (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one

(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one (PubChem CID 170188887) has the molecular formula C29H25ClF2N2O3 and a molecular weight of 522.98 g/mol. Its IUPAC name is (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one.

Molecular Properties

Compound Name(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one
PubChem CID170188887
Molecular FormulaC29H25ClF2N2O3
Molecular Weight522.98 g/mol
Exact Mass522.15
IUPAC Name(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one
SMILESC[C@@H]1Cc2c(cc3c(c2F)-c2c(Cl)c(F)cc4c2C[C@]([C@@H]2CCCN2)(O4)c2cccc(c2)NC3=O)[C@H]1O
InChIInChI=1S/C29H25ClF2N2O3/c1-13-8-16-17(27(13)35)10-18-24(26(16)32)23-19-12-29(22-6-3-7-33-22,37-21(19)11-20(31)25(23)30)14-4-2-5-15(9-14)34-28(18)36/h2,4-5,9-11,13,22,27,33,35H,3,6-8,12H2,1H3,(H,34,36)/t13-,22+,27+,29+/m1/s1
InChIKeySWUFSXLHZNGUFT-DGJBWHSESA-N
XLogP5.66
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one?
The IUPAC name of (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one (CID 170188887) is (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one.
What is the SMILES notation for (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one?
The canonical SMILES for (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one is C[C@@H]1Cc2c(cc3c(c2F)-c2c(Cl)c(F)cc4c2C[C@]([C@@H]2CCCN2)(O4)c2cccc(c2)NC3=O)[C@H]1O.
What is the InChIKey of (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one?
The InChIKey is SWUFSXLHZNGUFT-DGJBWHSESA-N. The full InChI is InChI=1S/C29H25ClF2N2O3/c1-13-8-16-17(27(13)35)10-18-24(26(16)32)23-19-12-29(22-6-3-7-33-22,37-21(19)11-20(31)25(23)30)14-4-2-5-15(9-14)34-28(18)36/h2,4-5,9-11,13,22,27,33,35H,3,6-8,12H2,1H3,(H,34,36)/t13-,22+,27+,29+/m1/s1.
What are the key properties of (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one?
(2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one has a molecular weight of 522.98 g/mol, XLogP of 5.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,14R,15S)-8-chloro-7,11-difluoro-15-hydroxy-14-methyl-2-[(2S)-pyrrolidin-2-yl]-26-oxa-20-azahexacyclo[19.3.1.12,5.04,9.010,18.012,16]hexacosa-1(25),4(9),5,7,10(18),11,16,21,23-nonaen-19-one is sourced from PubChem (CID 170188887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).