5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene

C39H24F2N4O2 — CID 142357474

IUPAC5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene
SMILESC=C/C=C(\C=C/C)c1nc(-n2c3ccccc3c3c4c5c(cc32)Oc2cc(F)ccc2N5c2ccc(F)cc2O4)nc2ccccc12
InChIInChI=1S/C39H24F2N4O2/c1-3-9-22(10-4-2)36-25-11-5-7-13-27(25)42-39(43-36)45-28-14-8-6-12-26(28)35-31(45)21-34-37-38(35)47-33-20-24(41)16-18-30(33)44(37)29-17-15-23(40)19-32(29)46-34/h3-21H,1H2,2H3/b10-4-,22-9+
InChIKeyMBYJRJKMRBGKHW-IPWWSSOJSA-N
MW618.64 g/mol
LogP10.83
Rot. Bonds4

About 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene

5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene (PubChem CID 142357474) has the molecular formula C39H24F2N4O2 and a molecular weight of 618.64 g/mol. Its IUPAC name is 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene.

Molecular Properties

Compound Name5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene
PubChem CID142357474
Molecular FormulaC39H24F2N4O2
Molecular Weight618.64 g/mol
Exact Mass618.19
IUPAC Name5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene
SMILESC=C/C=C(\C=C/C)c1nc(-n2c3ccccc3c3c4c5c(cc32)Oc2cc(F)ccc2N5c2ccc(F)cc2O4)nc2ccccc12
InChIInChI=1S/C39H24F2N4O2/c1-3-9-22(10-4-2)36-25-11-5-7-13-27(25)42-39(43-36)45-28-14-8-6-12-26(28)35-31(45)21-34-37-38(35)47-33-20-24(41)16-18-30(33)44(37)29-17-15-23(40)19-32(29)46-34/h3-21H,1H2,2H3/b10-4-,22-9+
InChIKeyMBYJRJKMRBGKHW-IPWWSSOJSA-N
XLogP10.83
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene?
The IUPAC name of 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene (CID 142357474) is 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene.
What is the SMILES notation for 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene?
The canonical SMILES for 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene is C=C/C=C(\C=C/C)c1nc(-n2c3ccccc3c3c4c5c(cc32)Oc2cc(F)ccc2N5c2ccc(F)cc2O4)nc2ccccc12.
What is the InChIKey of 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene?
The InChIKey is MBYJRJKMRBGKHW-IPWWSSOJSA-N. The full InChI is InChI=1S/C39H24F2N4O2/c1-3-9-22(10-4-2)36-25-11-5-7-13-27(25)42-39(43-36)45-28-14-8-6-12-26(28)35-31(45)21-34-37-38(35)47-33-20-24(41)16-18-30(33)44(37)29-17-15-23(40)19-32(29)46-34/h3-21H,1H2,2H3/b10-4-,22-9+.
What are the key properties of 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene?
5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene has a molecular weight of 618.64 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-difluoro-25-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3(8),4,6,10(15),11,13,17,19,21,23,26-dodecaene is sourced from PubChem (CID 142357474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).