(11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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

C30H35F2N5O5 — CID 135115926

IUPAC(11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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)CCc1ccc(F)c(F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C30H35F2N5O5/c1-19(2)28-30(40)34-11-13-36-12-10-33-29(36)21-6-8-24(41-3)25(17-21)42-15-14-37(18-26(38)35-28)27(39)9-5-20-4-7-22(31)23(32)16-20/h4,6-8,10,12,16-17,19,28H,5,9,11,13-15,18H2,1-3H3,(H,34,40)(H,35,38)/t28-/m1/s1
InChIKeyUWBSBKBIUBACNY-MUUNZHRXSA-N
MW583.64 g/mol
LogP2.95
Rot. Bonds5

About (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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 135115926) has the molecular formula C30H35F2N5O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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 CID135115926
Molecular FormulaC30H35F2N5O5
Molecular Weight583.64 g/mol
Exact Mass583.26
IUPAC Name(11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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)CCc1ccc(F)c(F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C30H35F2N5O5/c1-19(2)28-30(40)34-11-13-36-12-10-33-29(36)21-6-8-24(41-3)25(17-21)42-15-14-37(18-26(38)35-28)27(39)9-5-20-4-7-22(31)23(32)16-20/h4,6-8,10,12,16-17,19,28H,5,9,11,13-15,18H2,1-3H3,(H,34,40)(H,35,38)/t28-/m1/s1
InChIKeyUWBSBKBIUBACNY-MUUNZHRXSA-N
XLogP2.95
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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 135115926) is (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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)CCc1ccc(F)c(F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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 UWBSBKBIUBACNY-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35F2N5O5/c1-19(2)28-30(40)34-11-13-36-12-10-33-29(36)21-6-8-24(41-3)25(17-21)42-15-14-37(18-26(38)35-28)27(39)9-5-20-4-7-22(31)23(32)16-20/h4,6-8,10,12,16-17,19,28H,5,9,11,13-15,18H2,1-3H3,(H,34,40)(H,35,38)/t28-/m1/s1.
What are the key properties of (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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 583.64 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-[3-(3,4-difluorophenyl)propanoyl]-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 135115926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).