(11R)-15-[3-(difluoromethoxy)benzoyl]-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

C29H33F2N5O6 — CID 135098998

IUPAC(11R)-15-[3-(difluoromethoxy)benzoyl]-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(C(=O)c1cccc(OC(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H33F2N5O6/c1-18(2)25-27(38)33-10-12-35-11-9-32-26(35)19-7-8-22(40-3)23(16-19)41-14-13-36(17-24(37)34-25)28(39)20-5-4-6-21(15-20)42-29(30)31/h4-9,11,15-16,18,25,29H,10,12-14,17H2,1-3H3,(H,33,38)(H,34,37)/t25-/m1/s1
InChIKeyHUFTWNVJAJDSDA-RUZDIDTESA-N
MW585.61 g/mol
LogP2.95
Rot. Bonds5

About (11R)-15-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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 135098998) has the molecular formula C29H33F2N5O6 and a molecular weight of 585.61 g/mol. Its IUPAC name is (11R)-15-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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 CID135098998
Molecular FormulaC29H33F2N5O6
Molecular Weight585.61 g/mol
Exact Mass585.24
IUPAC Name(11R)-15-[3-(difluoromethoxy)benzoyl]-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(C(=O)c1cccc(OC(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H33F2N5O6/c1-18(2)25-27(38)33-10-12-35-11-9-32-26(35)19-7-8-22(40-3)23(16-19)41-14-13-36(17-24(37)34-25)28(39)20-5-4-6-21(15-20)42-29(30)31/h4-9,11,15-16,18,25,29H,10,12-14,17H2,1-3H3,(H,33,38)(H,34,37)/t25-/m1/s1
InChIKeyHUFTWNVJAJDSDA-RUZDIDTESA-N
XLogP2.95
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-15-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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 135098998) is (11R)-15-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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(C(=O)c1cccc(OC(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-15-[3-(difluoromethoxy)benzoyl]-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 HUFTWNVJAJDSDA-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33F2N5O6/c1-18(2)25-27(38)33-10-12-35-11-9-32-26(35)19-7-8-22(40-3)23(16-19)41-14-13-36(17-24(37)34-25)28(39)20-5-4-6-21(15-20)42-29(30)31/h4-9,11,15-16,18,25,29H,10,12-14,17H2,1-3H3,(H,33,38)(H,34,37)/t25-/m1/s1.
What are the key properties of (11R)-15-[3-(difluoromethoxy)benzoyl]-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-[3-(difluoromethoxy)benzoyl]-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 585.61 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-[3-(difluoromethoxy)benzoyl]-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 135098998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).