(11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C29H35F2N5O5 — CID 135104470

IUPAC(11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(Cc1c(F)ccc(OC)c1F)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H35F2N5O5/c1-18(2)27-29(38)33-10-12-36-11-9-32-28(36)19-5-7-22(39-3)24(15-19)41-14-13-35(17-25(37)34-27)16-20-21(30)6-8-23(40-4)26(20)31/h5-9,11,15,18,27H,10,12-14,16-17H2,1-4H3,(H,33,38)(H,34,37)/t27-/m1/s1
InChIKeyNJEXUXZTBWLDFN-HHHXNRCGSA-N
MW571.63 g/mol
LogP3.00
Rot. Bonds5

About (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135104470) has the molecular formula C29H35F2N5O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
PubChem CID135104470
Molecular FormulaC29H35F2N5O5
Molecular Weight571.63 g/mol
Exact Mass571.26
IUPAC Name(11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(Cc1c(F)ccc(OC)c1F)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H35F2N5O5/c1-18(2)27-29(38)33-10-12-36-11-9-32-28(36)19-5-7-22(39-3)24(15-19)41-14-13-35(17-25(37)34-27)16-20-21(30)6-8-23(40-4)26(20)31/h5-9,11,15,18,27H,10,12-14,16-17H2,1-4H3,(H,33,38)(H,34,37)/t27-/m1/s1
InChIKeyNJEXUXZTBWLDFN-HHHXNRCGSA-N
XLogP3.00
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The IUPAC name of (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135104470) is (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.
What is the SMILES notation for (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The canonical SMILES for (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(Cc1c(F)ccc(OC)c1F)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The InChIKey is NJEXUXZTBWLDFN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35F2N5O5/c1-18(2)27-29(38)33-10-12-36-11-9-32-28(36)19-5-7-22(39-3)24(15-19)41-14-13-35(17-25(37)34-27)16-20-21(30)6-8-23(40-4)26(20)31/h5-9,11,15,18,27H,10,12-14,16-17H2,1-4H3,(H,33,38)(H,34,37)/t27-/m1/s1.
What are the key properties of (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
(11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 571.63 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-[(2,6-difluoro-3-methoxyphenyl)methyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135104470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).