5,13-difluoro-25-(4-phenylquinazolin-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

C38H20F2N4O2 — CID 134560628

IUPAC5,13-difluoro-25-(4-phenylquinazolin-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
SMILESFc1ccc2c(c1)Oc1cc3c(c4c1N2c1ccc(F)cc1O4)c1ccccc1n3-c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C38H20F2N4O2/c39-22-14-16-28-31(18-22)45-33-20-30-34(37-36(33)43(28)29-17-15-23(40)19-32(29)46-37)25-11-5-7-13-27(25)44(30)38-41-26-12-6-4-10-24(26)35(42-38)21-8-2-1-3-9-21/h1-20H
InChIKeyQNUJTWWGQZSPTJ-UHFFFAOYSA-N
MW602.60 g/mol
LogP10.35
Rot. Bonds2

About 5,13-difluoro-25-(4-phenylquinazolin-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-phenylquinazolin-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 134560628) has the molecular formula C38H20F2N4O2 and a molecular weight of 602.60 g/mol. Its IUPAC name is 5,13-difluoro-25-(4-phenylquinazolin-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-phenylquinazolin-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 CID134560628
Molecular FormulaC38H20F2N4O2
Molecular Weight602.60 g/mol
Exact Mass602.16
IUPAC Name5,13-difluoro-25-(4-phenylquinazolin-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
SMILESFc1ccc2c(c1)Oc1cc3c(c4c1N2c1ccc(F)cc1O4)c1ccccc1n3-c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C38H20F2N4O2/c39-22-14-16-28-31(18-22)45-33-20-30-34(37-36(33)43(28)29-17-15-23(40)19-32(29)46-37)25-11-5-7-13-27(25)44(30)38-41-26-12-6-4-10-24(26)35(42-38)21-8-2-1-3-9-21/h1-20H
InChIKeyQNUJTWWGQZSPTJ-UHFFFAOYSA-N
XLogP10.35
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,13-difluoro-25-(4-phenylquinazolin-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-phenylquinazolin-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-phenylquinazolin-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 134560628) is 5,13-difluoro-25-(4-phenylquinazolin-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-phenylquinazolin-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-phenylquinazolin-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 Fc1ccc2c(c1)Oc1cc3c(c4c1N2c1ccc(F)cc1O4)c1ccccc1n3-c1nc(-c2ccccc2)c2ccccc2n1.
What is the InChIKey of 5,13-difluoro-25-(4-phenylquinazolin-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 QNUJTWWGQZSPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F2N4O2/c39-22-14-16-28-31(18-22)45-33-20-30-34(37-36(33)43(28)29-17-15-23(40)19-32(29)46-37)25-11-5-7-13-27(25)44(30)38-41-26-12-6-4-10-24(26)35(42-38)21-8-2-1-3-9-21/h1-20H.
What are the key properties of 5,13-difluoro-25-(4-phenylquinazolin-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-phenylquinazolin-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 602.60 g/mol, XLogP of 10.35, 2 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-phenylquinazolin-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 134560628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).